(R)-4,12-Bis(diphenylphosphino)-[2.2]paracyclophane

Introduction

CAS No. :	364732-88-7	MDL No. :	MFCD03094575
Formula :	C40H34P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYZZZILPVUYAFJ-UHFFFAOYSA-N
M.W :	576.65	Pubchem ID :	10864772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.1
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	185.93
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.36
Log Po/w (XLOGP3) :	9.81
Log Po/w (WLOGP) :	7.09
Log Po/w (MLOGP) :	8.48
Log Po/w (SILICOS-IT) :	11.55
Consensus Log Po/w :	8.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.83
Solubility :	0.0000000846 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.3
Solubility :	0.0000000288 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-16.04
Solubility :	0.0 mg/ml ; 9.14e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	7.0

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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