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

Introduction

CAS No. :	657408-07-6	MDL No. :	MFCD05861611
Formula :	C26H35O2P	Boiling Point :	-
Linear Structure Formula :	(C6H11)2P(C6H4C6H3(OCH3)2)	InChI Key :	VNFWTIYUKDMAOP-UHFFFAOYSA-N
M.W :	410.53	Pubchem ID :	11269872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.54
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.99
TPSA :	32.05 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.6
Log Po/w (XLOGP3) :	6.68
Log Po/w (WLOGP) :	7.14
Log Po/w (MLOGP) :	5.28
Log Po/w (SILICOS-IT) :	7.31
Consensus Log Po/w :	6.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.5
Solubility :	0.000129 mg/ml ; 0.000000313 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.16
Solubility :	0.0000287 mg/ml ; 0.0000000698 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.06
Solubility :	0.00000353 mg/ml ; 0.0000000086 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.47

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

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