(6-Chloro-1H-benzo[d]imidazol-2-yl)methanol

Introduction

CAS No. :	6953-65-7	MDL No. :	MFCD09971879
Formula :	C8H7ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NIWRFQPRPJVQLO-UHFFFAOYSA-N
M.W :	182.61	Pubchem ID :	23383
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.23
TPSA :	48.91 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) :	0.96
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.529 mg/ml ; 0.00289 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.81 mg/ml ; 0.00444 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0804 mg/ml ; 0.000441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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