(2S,2'S,3S,3'S)-3,3'-Di-tert-butyl-4,4'-diphenyl-2,2',3,3'-tetrahydro-2,2'-bibenzo[d][1,3]oxaphospho

Introduction

CAS No. :	1202033-21-3	MDL No. :	MFCD31707602
Formula :	C34H36O2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXMPZIBJGLMMQU-BHBXGUOQSA-N
M.W :	538.60	Pubchem ID :	70925931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	166.27
TPSA :	45.64 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) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.25
Log Po/w (XLOGP3) :	7.8
Log Po/w (WLOGP) :	8.97
Log Po/w (MLOGP) :	6.37
Log Po/w (SILICOS-IT) :	9.92
Consensus Log Po/w :	7.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.23
Solubility :	0.00000317 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.6
Solubility :	0.00000134 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.93
Solubility :	0.0000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.4

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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