3-Benzamidopropanoic acid

Introduction

CAS No. :	3440-28-6	MDL No. :	MFCD00037293
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	C6H5C(O)NHCH2CH2COOH	InChI Key :	CWXYHOHYCJXYFQ-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	71651
Synonyms :	N-Benzoyl-β-alanine	Chemical Name :	3-Benzamidopropanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.82
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	10.1 mg/ml ; 0.0521 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	8.22 mg/ml ; 0.0426 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.504 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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