Ethyl 3,4-diaminobenzoate

Introduction

CAS No. :	37466-90-3	MDL No. :	MFCD00179337
Formula :	C9H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUJBTXFFJUGENN-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	458855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.34
TPSA :	78.34 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.35 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.62 mg/ml ; 0.00897 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.25 mg/ml ; 0.00693 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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