(2S,2'S,3S,3'S)-3,3'-Bis(1,1-dimethylethyl)-2,2',3,3'-tetrahydro-2,2'-bi-1,3-benzoxaphosphole

Introduction

CAS No. :	1202033-17-7	MDL No. :	MFCD31707603
Formula :	C22H28O2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	386.40	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.39
TPSA :	45.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.23
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	5.64
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	6.74
Consensus Log Po/w :	5.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00223 mg/ml ; 0.00000576 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00232 mg/ml ; 0.00000601 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.0000343 mg/ml ; 0.0000000887 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.67

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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