3-(Benzyloxy)benzene-1,2-diamine

Introduction

CAS No. :	89521-55-1	MDL No. :	MFCD24646615
Formula :	C13H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSGSUVJJLZZPPY-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	4401288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.23
TPSA :	61.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.341 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.249 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.00959 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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