[2-[2-(Amino-κN)ethyl]phenyl-κC][bis(1,1-dimethylethyl)[2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-

Introduction

CAS No. :	1142811-12-8	MDL No. :	MFCD12911909
Formula :	C37H55ClNPPd	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GITFHTZGVMIBGS-UHFFFAOYSA-M
M.W :	686.69	Pubchem ID :	71310817
Synonyms :

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.51
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	192.76
TPSA :	39.61 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) :	-2.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.86
Log Po/w (WLOGP) :	7.32
Log Po/w (MLOGP) :	7.69
Log Po/w (SILICOS-IT) :	9.55
Consensus Log Po/w :	7.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.63
Solubility :	0.0000000162 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.65
Solubility :	0.0000000015 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.61
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.86

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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