4-(Methylcarbamoyl)benzoic acid

Introduction

CAS No. :	23754-45-2	MDL No. :	MFCD10688269
Formula :	C9H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYTCRZMJZJPYEG-UHFFFAOYSA-N
M.W :	179.17	Pubchem ID :	506058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.4
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	5.62 mg/ml ; 0.0313 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	4.3 mg/ml ; 0.024 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.25 mg/ml ; 0.00697 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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