3-Benzyloxyaniline

Introduction

CAS No. :	1484-26-0	MDL No. :	MFCD00007784
Formula :	C13H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGPFOKFDBICQMC-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	92892
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.83
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0743 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0604 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00393 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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