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[ CAS No. 155558-32-0 ] {[proInfo.proName]}

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Chemical Structure| 155558-32-0
Chemical Structure| 155558-32-0
Structure of 155558-32-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 155558-32-0 ]

CAS No. :155558-32-0 MDL No. :MFCD06411567
Formula : C14H18ClN3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :XWWFOUVDVJGNNG-UHFFFAOYSA-N
M.W : 343.83 Pubchem ID :11371328
Synonyms :
HA-1100 hydrochloride;HA-1100 (hydrochloride);HA1100;Hydroxyfasudil HCl, HA-1100 HCl;Hydroxyfasudil hydrochloride

Calculated chemistry of [ 155558-32-0 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 95.27
TPSA : 90.65 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 0.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.553 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 1.16 mg/ml ; 0.00337 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.29
Solubility : 0.0174 mg/ml ; 0.0000507 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.82

Safety of [ 155558-32-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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