3-Nitrobenzyl alcohol

Introduction

CAS No. :	619-25-0	MDL No. :	MFCD00007273
Formula :	C7H7NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CWNPOQFCIIFQDM-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	69267
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.39
TPSA :	66.05 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 :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	-0.49
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) :	-1.82
Solubility :	2.3 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	0.98 mg/ml ; 0.0064 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	3.92 mg/ml ; 0.0256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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