139481-28-0|Methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-nitrobenzoate

Introduction

CAS No. :	139481-28-0	MDL No. :	MFCD09029084
Formula :	C22H17N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZIRAEAZVSCADHC-UHFFFAOYSA-N
M.W :	387.39	Pubchem ID :	15654651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.09
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.49
TPSA :	107.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.38
Solubility :	0.00163 mg/ml ; 0.0000042 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.99
Solubility :	0.00004 mg/ml ; 0.000000103 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.36
Solubility :	0.0000168 mg/ml ; 0.0000000434 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.09

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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