4-Amino-3-hydroxybenzonitrile

Introduction

CAS No. :	55586-26-0	MDL No. :	MFCD06657033
Formula :	C7H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HKZPOGZBKIWMPO-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	10197719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.58
TPSA :	70.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	3.78 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	2.45 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	4.09 mg/ml ; 0.0305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3439
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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