[1-(2R,5R)-2,5-dimethylphospholanyl]-[2-(2R,5R)-2,5-dimethylphospholanyl-1-oxide]benzene

Introduction

CAS No. :	638132-66-8	MDL No. :	MFCD09750450
Formula :	C18H28OP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORZVYNTUPREFTI-KLHDSHLOSA-N
M.W :	322.36	Pubchem ID :	11209472
Synonyms :		Chemical Name :	[1-(2R,5R)-2,5-dimethylphospholanyl]-[2-(2R,5R)-2,5-dimethylphospholanyl-1-oxide]benzene

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.92
TPSA :	40.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	4.92
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	5.08
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0364 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0583 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00145 mg/ml ; 0.00000449 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.61

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

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