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

Introduction

CAS No. :	2415751-83-4	MDL No. :	MFCD32201253
Formula :	C26H36O2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	442.51	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.54
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.73
TPSA :	45.64 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.79
Log Po/w (XLOGP3) :	6.26
Log Po/w (WLOGP) :	7.42
Log Po/w (MLOGP) :	5.28
Log Po/w (SILICOS-IT) :	8.6
Consensus Log Po/w :	6.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.49
Solubility :	0.000142 mg/ml ; 0.000000321 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.01
Solubility :	0.0000437 mg/ml ; 0.0000000987 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.59
Solubility :	0.00000115 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.08

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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