(2,3-Dihydrothieno[3,4-b][1,4]dioxin-2-yl)methanol

Introduction

CAS No. :	146796-02-3	MDL No. :	MFCD11045357
Formula :	C7H8O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFCHAINVYLQVBG-UHFFFAOYSA-N
M.W :	172.20	Pubchem ID :	16067438
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.16
TPSA :	66.93 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.14 mg/ml ; 0.024 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.57 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	8.77 mg/ml ; 0.0509 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

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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