2,3-Diaminobenzoic acid

Introduction

CAS No. :	603-81-6	MDL No. :	MFCD00137818
Formula :	C7H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KKTUQAYCCLMNOA-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	198069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.21
TPSA :	89.34 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	5.34 mg/ml ; 0.0351 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.6 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	14.0 mg/ml ; 0.092 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:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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