1,2-Bis((2R,5R)-2,5-diphenylphospholan-1-yl)ethane

Introduction

CAS No. :	528565-79-9	MDL No. :	MFCD07369027
Formula :	C34H36P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VHHAZLMVLLIMHT-YFRBGRBWSA-N
M.W :	506.60	Pubchem ID :	11420783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	159.86
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.49
Log Po/w (XLOGP3) :	6.73
Log Po/w (WLOGP) :	9.21
Log Po/w (MLOGP) :	7.83
Log Po/w (SILICOS-IT) :	9.8
Consensus Log Po/w :	7.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.25
Solubility :	0.0000283 mg/ml ; 0.000000056 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.11
Solubility :	0.0000397 mg/ml ; 0.0000000784 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.09
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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