(11bS)-4-Hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide

Introduction

CAS No. :	35193-64-7	MDL No. :	MFCD00010045
Formula :	C20H13O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEHUZVBIUCAMRZ-UHFFFAOYSA-N
M.W :	348.29	Pubchem ID :	99589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.97
TPSA :	65.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	5.53
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	4.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.00082 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.93
Solubility :	0.000409 mg/ml ; 0.00000118 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.14
Solubility :	0.000025 mg/ml ; 0.0000000718 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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