2-((2S,3S)-3-(tert-butyl)-4-(2,6-dimethoxyphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)-6-methox

Introduction

CAS No. :	2003230-67-7	MDL No. :	MFCD32641169
Formula :	C25H28NO4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMRMWFIEDFJLAJ-DLLPINGYSA-N
M.W :	437.47	Pubchem ID :	138319724
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	125.95
TPSA :	63.4 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	5.45
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	6.29
Consensus Log Po/w :	4.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.54
Solubility :	0.00126 mg/ml ; 0.00000288 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000779 mg/ml ; 0.00000178 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.43
Solubility :	0.00000162 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.36

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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