N-Phenyl-[1,1'-biphenyl]-4-amine

Introduction

CAS No. :	32228-99-2	MDL No. :	MFCD01318677
Formula :	C18H15N	Boiling Point :	No data available
Linear Structure Formula :	C6H5NHC6H4C6H5	InChI Key :	YGNUPJXMDOFFDO-UHFFFAOYSA-N
M.W :	245.32	Pubchem ID :	13087229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.42
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) :	-4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	5.08
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	4.41

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00211 mg/ml ; 0.00000862 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.08
Solubility :	0.00206 mg/ml ; 0.00000841 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.49
Solubility :	0.00000797 mg/ml ; 0.0000000325 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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