(2-Butyl-4-chloro-1H-imidazol-5-yl)methanol

Introduction

CAS No. :	79047-41-9	MDL No. :	MFCD01934397
Formula :	C8H13ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXSZKDOOHOBZMT-UHFFFAOYSA-N
M.W :	188.65	Pubchem ID :	2735662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.11
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.06 mg/ml ; 0.00561 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.532 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0979 mg/ml ; 0.000519 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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