2-(1H-Benzo[d]imidazol-2-yl)pyridin-4-amine

Introduction

CAS No. :	1082192-60-6	MDL No. :	MFCD11107322
Formula :	C12H10N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LMMVVCLDIDIEHL-UHFFFAOYSA-N
M.W :	210.23	Pubchem ID :	28811886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.73
TPSA :	67.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.447 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.738 mg/ml ; 0.00351 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00417 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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