(R,E)-N-(7-chloro-1-(1-(4-(dimethylamino)but-2-enoyl)azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methyl

Introduction

CAS No. :	1508250-71-2	MDL No. :	MFCD28963918
Formula :	C26H31ClN6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IOMMMLWIABWRKL-WUTDNEBXSA-N
M.W :	495.02	Pubchem ID :	72703790
Synonyms :	EGF816;NVS-816	Chemical Name :	(R,E)-N-(7-chloro-1-(1-(4-(dimethylamino)but-2-enoyl)azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	143.18
TPSA :	83.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00998 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.59
Solubility :	0.0127 mg/ml ; 0.0000256 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.39
Solubility :	0.000203 mg/ml ; 0.000000409 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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