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[ CAS No. 1029769-35-4 ]

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3d Animation Molecule Structure of 1029769-35-4
Chemical Structure| 1029769-35-4
Chemical Structure| 1029769-35-4
Structure of 1029769-35-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1029769-35-4 ]

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Product Details of [ 1029769-35-4 ]

CAS No. :1029769-35-4 MDL No. :N/A
Formula : C10H10N4O Boiling Point : -
Linear Structure Formula :- InChI Key :OKMVPNHKSBPBEQ-UHFFFAOYSA-N
M.W :202.21 Pubchem ID :29459021
Synonyms :

Calculated chemistry of [ 1029769-35-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.67
TPSA : 59.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 0.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.6
Solubility : 5.05 mg/ml ; 0.025 mol/l
Class : Very soluble
Log S (Ali) : -1.08
Solubility : 16.9 mg/ml ; 0.0838 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.228 mg/ml ; 0.00113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 1029769-35-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 1029769-35-4 ]

Triazoles

Chemical Structure| 154594-15-7

[ 154594-15-7 ]

N-(4-(4H-1,2,4-Triazol-4-yl)phenyl)acetamide

Similarity: 0.98