1193697-61-8 (S)-4-Hydroxy-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosph

Introduction

CAS No. :	1193697-61-8	MDL No. :	MFCD22200734
Formula :	C20H21O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCTOYKLUBVCMFH-UHFFFAOYSA-N
M.W :	356.35	Pubchem ID :	9885033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.82
TPSA :	65.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	4.98
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.89
Consensus Log Po/w :	4.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.6
Solubility :	0.000898 mg/ml ; 0.00000252 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.19
Solubility :	0.00023 mg/ml ; 0.000000647 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.0
Solubility :	0.000352 mg/ml ; 0.000000989 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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