Ethyl-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate

Introduction

CAS No. :	136285-67-1	MDL No. :	MFCD09030634
Formula :	C23H19N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHPMKOFPDCKNBG-UHFFFAOYSA-N
M.W :	401.41	Pubchem ID :	12018931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.29
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) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	5.34
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.61
Solubility :	0.000988 mg/ml ; 0.00000246 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.36
Solubility :	0.0000176 mg/ml ; 0.0000000437 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.76
Solubility :	0.00000704 mg/ml ; 0.0000000175 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.22

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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