Dicyclohexyl(2',6'-diisopropoxy-[1,1'-biphenyl]-2-yl)phosphine

Introduction

CAS No. :	787618-22-8	MDL No. :	MFCD06798294
Formula :	C30H43O2P	Boiling Point :	-
Linear Structure Formula :	P(C6H11)2C6H4C6H3(OCH(CH3)2)2	InChI Key :	MXFYYFVVIIWKFE-UHFFFAOYSA-N
M.W :	466.64	Pubchem ID :	16217985
Synonyms :		Chemical Name :	Dicyclohexyl(2',6'-diisopropoxy-[1,1'-biphenyl]-2-yl)phosphine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.6
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	146.21
TPSA :	32.05 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.98
Log Po/w (XLOGP3) :	8.28
Log Po/w (WLOGP) :	8.7
Log Po/w (MLOGP) :	6.07
Log Po/w (SILICOS-IT) :	8.56
Consensus Log Po/w :	7.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.69
Solubility :	0.00000951 mg/ml ; 0.0000000204 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.82
Solubility :	0.000000712 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.88
Solubility :	0.000000612 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P280-P301+P312	UN#:	N/A
Hazard Statements:	H302+H312+H332-H413	Packing Group:	N/A
GHS Pictogram:

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