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

Introduction

CAS No. :	1884457-36-6	MDL No. :	MFCD32641166
Formula :	C26H29O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	420.48	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.47
TPSA :	41.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	5.91
Log Po/w (WLOGP) :	6.24
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	7.2
Consensus Log Po/w :	5.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.22
Solubility :	0.000254 mg/ml ; 0.000000605 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.55
Solubility :	0.000118 mg/ml ; 0.000000281 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.1
Solubility :	0.000000336 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.58

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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