931114-41-9 2-(Hydroxymethyl)naphtho[1,2-b]thiophene 1,1-dioxide

Introduction

CAS No. :	931114-41-9	MDL No. :	MFCD28405037
Formula :	C13H10O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEUKNEIRLXPDLI-UHFFFAOYSA-N
M.W :	246.28	Pubchem ID :	16111247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.18
TPSA :	62.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.181 mg/ml ; 0.000733 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.165 mg/ml ; 0.000672 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.018 mg/ml ; 0.0000731 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

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

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