3,5-Diaminobenzoic acid

Introduction

CAS No. :	535-87-5	MDL No. :	MFCD00007807
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UENRXLSRMCSUSN-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	12062
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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.04
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	8.49 mg/ml ; 0.0558 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.44 mg/ml ; 0.0226 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 :	1.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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