(2R,3R)-3-(tert-Butyl)-4-(2,6-dimethoxyphenyl)-2-methyl-2,3-dihydrobenzo[d][1,3]oxaphosphole

Introduction

CAS No. :	1477517-18-2	MDL No. :	MFCD31630763
Formula :	C20H25O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	344.38	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.98
TPSA :	41.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	5.7
Consensus Log Po/w :	4.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00542 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00433 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.62
Solubility :	0.0000819 mg/ml ; 0.000000238 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.1

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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