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

Introduction

CAS No. :	2214207-74-4	MDL No. :
Formula :	C24H32O2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDRJABGDYUOXJB-FYKBGJEGSA-N
M.W :	414.46	Pubchem ID :	134563055
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.12
TPSA :	45.64 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.4
Log Po/w (XLOGP3) :	5.21
Log Po/w (WLOGP) :	6.64
Log Po/w (MLOGP) :	4.87
Log Po/w (SILICOS-IT) :	7.79
Consensus Log Po/w :	5.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.81
Solubility :	0.00064 mg/ml ; 0.00000154 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000503 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.8
Solubility :	0.00000652 mg/ml ; 0.0000000157 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.8

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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