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

Introduction

CAS No. :	1202033-19-9	MDL No. :	MFCD31707600
Formula :	C24H32O4P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	446.46	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	128.38
TPSA :	64.1 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.57
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	5.65
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	6.88
Consensus Log Po/w :	5.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00177 mg/ml ; 0.00000396 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.56
Solubility :	0.00124 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.25
Solubility :	0.0000249 mg/ml ; 0.0000000557 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.98

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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