2-((2R,3R)-4-(Anthracen-9-yl)-3-(tert-butyl)-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)pyridine

Introduction

CAS No. :	1542796-14-4	MDL No. :	MFCD32641187
Formula :	C30H26NOP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOWWKYOGZURVKL-CYTLCNBWSA-N
M.W :	447.50	Pubchem ID :	117835787
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	141.48
TPSA :	35.71 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.02
Log Po/w (XLOGP3) :	6.94
Log Po/w (WLOGP) :	7.73
Log Po/w (MLOGP) :	5.21
Log Po/w (SILICOS-IT) :	8.16
Consensus Log Po/w :	6.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.37
Solubility :	0.000019 mg/ml ; 0.0000000425 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.5
Solubility :	0.0000141 mg/ml ; 0.0000000314 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.39
Solubility :	0.0000000018 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.26

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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