(S)-N-(1-(1H-Benzo[d]imidazol-2-yl)-4-(2-chloroacetimidamido)butyl)-[1,1'-biphenyl]-4-carboxamide

Introduction

CAS No. :	1802637-39-3	MDL No. :	MFCD31746879
Formula :	C26H26ClN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDOAWJHYHGBQFI-QHCPKHFHSA-N
M.W :	459.97	Pubchem ID :	129021946
Synonyms :		Chemical Name :	(S)-N-(1-(1H-Benzo[d]imidazol-2-yl)-4-(2-chloroacetimidamido)butyl)-[1,1'-biphenyl]-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.19
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	4.0
Molar Refractivity :	134.24
TPSA :	93.66 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	4.96
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	5.74
Consensus Log Po/w :	4.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.00187 mg/ml ; 0.00000406 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.38
Solubility :	0.00019 mg/ml ; 0.000000412 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.24
Solubility :	0.0000000265 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.59

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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