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

Introduction

CAS No. :	255835-82-6	MDL No. :	MFCD19441234
Formula :	C25H33OP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXJPHYNYXMEWKW-UHFFFAOYSA-N
M.W :	380.50	Pubchem ID :	11794186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.49
TPSA :	22.82 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) :	-3.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.5
Log Po/w (XLOGP3) :	6.71
Log Po/w (WLOGP) :	7.13
Log Po/w (MLOGP) :	5.74
Log Po/w (SILICOS-IT) :	7.26
Consensus Log Po/w :	6.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.43
Solubility :	0.000143 mg/ml ; 0.000000376 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.99
Solubility :	0.0000386 mg/ml ; 0.000000102 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000414 mg/ml ; 0.0000000109 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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