(S)-Ethyl 2-benzamido-3-(4-nitrophenyl)propanoate

Introduction

CAS No. :	58816-69-6	MDL No. :	MFCD19690954
Formula :	C18H18N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEZXGSZPWXRHIN-INIZCTEOSA-N
M.W :	342.35	Pubchem ID :	9840971
Synonyms :		Chemical Name :	(S)-Ethyl 2-benzamido-3-(4-nitrophenyl)propanoate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.26
TPSA :	101.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0531 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (Ali) :	-5.11
Solubility :	0.00265 mg/ml ; 0.00000773 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00219 mg/ml ; 0.00000638 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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