3,4-Dichlorobenzyl alcohol

Introduction

CAS No. :	1805-32-9	MDL No. :	MFCD00004633
Formula :	C7H6Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVJIUQSKXOYFKG-UHFFFAOYSA-N
M.W :	177.03	Pubchem ID :	15728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.59
TPSA :	20.23 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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.161 mg/ml ; 0.000908 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.268 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.062 mg/ml ; 0.00035 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P270-P264-P280-P391-P361+P364-P301+P312+P330-P302+P352+P312-P405	UN#:	2811
Hazard Statements:	H311-H302-H411	Packing Group:	Ⅲ
GHS Pictogram:

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