4-Aminobenzamide

Introduction

CAS No. :	2835-68-9	MDL No. :	MFCD00007999
Formula :	C7H8N2O	Boiling Point :	-
Linear Structure Formula :	H2NC(O)C6H4NH2	InChI Key :	QIKYZXDTTPVVAC-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	76079
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.94
TPSA :	69.11 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	21.4 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	36.1 mg/ml ; 0.265 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	3.44 mg/ml ; 0.0253 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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