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[ CAS No. 1423018-01-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1423018-01-2
Chemical Structure| 1423018-01-2
Structure of 1423018-01-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1423018-01-2 ]

CAS No. :1423018-01-2 MDL No. :MFCD18643040
Formula : C29H28O8S Boiling Point : -
Linear Structure Formula :- InChI Key :LBGUMRQZNXDISS-HGQALCJKSA-N
M.W : 536.59 Pubchem ID :74889654
Synonyms :

Calculated chemistry of [ 1423018-01-2 ]

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.28
Num. rotatable bonds : 12
Num. H-bond acceptors : 8.0
Num. H-bond donors : 1.0
Molar Refractivity : 140.7
TPSA : 133.66 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.72
Log Po/w (XLOGP3) : 5.26
Log Po/w (WLOGP) : 4.13
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.78
Consensus Log Po/w : 4.01

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.04
Solubility : 0.00049 mg/ml ; 0.000000914 mol/l
Class : Poorly soluble
Log S (Ali) : -7.82
Solubility : 0.00000819 mg/ml ; 0.0000000153 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.99
Solubility : 0.0000554 mg/ml ; 0.000000103 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.66

Safety of [ 1423018-01-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:
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