4-(5-Chloro-1H-benzo[d]imidazol-2-yl)aniline

Introduction

CAS No. :	39861-21-7	MDL No. :	MFCD00443934
Formula :	C13H10ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HLBPVLWGRMFCML-UHFFFAOYSA-N
M.W :	243.69	Pubchem ID :	834903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.94
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0275 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0238 mg/ml ; 0.0000977 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.69
Solubility :	0.000496 mg/ml ; 0.00000204 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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