2-(Dicyclohexylphosphino)-2',4',6'-tri-i-propyl-1,1'-biphenyl

Introduction

CAS No. :	564483-18-7	MDL No. :	MFCD04117682
Formula :	C33H49P	Boiling Point :	-
Linear Structure Formula :	(C6H11)2P(C6H4C6H2(CH(CH3)2)3)	InChI Key :	UGOMMVLRQDMAQQ-UHFFFAOYSA-N
M.W :	476.72	Pubchem ID :	11155794
Synonyms :	2-(Dicyclohexylphosphino)-2',4',6'-triisopropylbiphenyl	Chemical Name :	2-(Dicyclohexylphosphino)-2',4',6'-tri-i-propyl-1,1'-biphenyl

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.64
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	157.74
TPSA :	13.59 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) :	-2.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.57
Log Po/w (XLOGP3) :	10.12
Log Po/w (WLOGP) :	10.5
Log Po/w (MLOGP) :	8.1
Log Po/w (SILICOS-IT) :	10.66
Consensus Log Po/w :	8.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.97
Solubility :	0.00000051 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.34
Solubility :	0.0000000219 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.21
Solubility :	0.0000000292 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.22

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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