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

Introduction

CAS No. :	1456816-37-7	MDL No. :	MFCD31630705
Formula :	C25H23OP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKAWVLHXUZNLPP-MHZLTWQESA-N
M.W :	370.42	Pubchem ID :	131698361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.2
TPSA :	22.82 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.84
Log Po/w (XLOGP3) :	6.45
Log Po/w (WLOGP) :	6.92
Log Po/w (MLOGP) :	5.36
Log Po/w (SILICOS-IT) :	7.59
Consensus Log Po/w :	6.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.62
Solubility :	0.0000896 mg/ml ; 0.000000242 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.72
Solubility :	0.00007 mg/ml ; 0.000000189 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.54
Solubility :	0.000000106 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.78

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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