[2'-(Amino-κN)[1,1'-biphenyl]-2-yl-κC]chloro[dicyclohexyl[2',4',6'-tris(1-methylethyl)[1,1'-biphenyl

Introduction

CAS No. :	1310584-14-5	MDL No. :	MFCD20264878
Formula :	C45H59ClNPPd	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	786.80	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	221.65
TPSA :	30.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	14.29
Log Po/w (WLOGP) :	12.62
Log Po/w (MLOGP) :	5.39
Log Po/w (SILICOS-IT) :	11.45
Consensus Log Po/w :	8.75

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-13.56
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.01
Solubility :	0.0 mg/ml ; 9.68e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.86
Solubility :	0.0 mg/ml ; 1.38e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.3

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

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