(4-(1H-Imidazol-1-yl)phenyl)methanamine hydrochloride

Introduction

CAS No. :	886457-65-4	MDL No. :	MFCD15142917
Formula :	C10H12ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUVDXSXHWIREGT-UHFFFAOYSA-N
M.W :	209.68	Pubchem ID :	54592925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.2
TPSA :	43.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.784 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (Ali) :	-1.85
Solubility :	2.95 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.226 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

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

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