2-Chloro-4-nitrobenzyl Alcohol

Introduction

CAS No. :	52301-88-9	MDL No. :	MFCD09998267
Formula :	C7H6ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XHIXVZHYFBOAJT-UHFFFAOYSA-N
M.W :	187.58	Pubchem ID :	104147
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	46.4
TPSA :	66.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.851 mg/ml ; 0.00453 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.33 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.11 mg/ml ; 0.00594 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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