N-(4-Chloro-3-(6-(dimethylamino)-1H-benzo[d]imidazol-2-yl)phenyl)-3,5-dimethoxybenzamide

Introduction

CAS No. :	496794-70-8	MDL No. :	MFCD25976715
Formula :	C24H23ClN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBHJFPVTEATUFS-UHFFFAOYSA-N
M.W :	450.92	Pubchem ID :	9911630
Synonyms :		Chemical Name :	N-(4-Chloro-3-(6-(dimethylamino)-1H-benzo[d]imidazol-2-yl)phenyl)-3,5-dimethoxybenzamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.17
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.94
TPSA :	79.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	4.68
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	4.6
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.61
Solubility :	0.00111 mg/ml ; 0.00000247 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.08
Solubility :	0.000378 mg/ml ; 0.000000838 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.8
Solubility :	0.000000711 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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