2-Carbamoylbenzoic acid

Introduction

CAS No. :	88-97-1	MDL No. :	MFCD00025476
Formula :	C8H7NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CYMRPDYINXWJFU-UHFFFAOYSA-N
M.W :	165.15	Pubchem ID :	6957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.5
TPSA :	80.39 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	11.6 mg/ml ; 0.0704 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	7.86 mg/ml ; 0.0476 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	7.34 mg/ml ; 0.0445 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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