3-Hydroxy-4-nitrobenzonitrile

Introduction

CAS No. :	18495-15-3	MDL No. :	MFCD06657032
Formula :	C7H4N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHNIFYUIFUWEFO-UHFFFAOYSA-N
M.W :	164.12	Pubchem ID :	15111921
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.0
TPSA :	89.84 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.23 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-2.6
Solubility :	0.412 mg/ml ; 0.00251 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	8.59 mg/ml ; 0.0524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P273-P280-P301+P310	UN#:	3439
Hazard Statements:	H300-H311+H331-H412	Packing Group:	Ⅲ
GHS Pictogram:

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