2-Methyl-N-phenylaniline

Introduction

CAS No. :	1205-39-6	MDL No. :	MFCD01318642
Formula :	C13H13N	Boiling Point :	-
Linear Structure Formula :	NH(C6H5)2CH2	InChI Key :	JTMODJXOTWYBOZ-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	10986946
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.95
TPSA :	12.03 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) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	3.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0276 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0397 mg/ml ; 0.000217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.000813 mg/ml ; 0.00000444 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.59

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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