1,2-Bis((2S,5S)-2,5-dimethylphospholan-1-yl)benzene

Introduction

CAS No. :	136735-95-0	MDL No. :	MFCD00142322
Formula :	C18H28P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJNZWRKTWQLAJK-VGWMRTNUSA-N
M.W :	306.36	Pubchem ID :	2734553
Synonyms :		Chemical Name :	1,2-Bis((2S,5S)-2,5-dimethylphospholan-1-yl)benzene

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.23
TPSA :	27.18 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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.9
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	5.04
Log Po/w (MLOGP) :	5.26
Log Po/w (SILICOS-IT) :	6.42
Consensus Log Po/w :	4.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0191 mg/ml ; 0.0000624 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.0283 mg/ml ; 0.0000924 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.00109 mg/ml ; 0.00000356 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.58

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

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