3,4-Dichlorobenzo[b]thiophene-2-carbohydrazide

Introduction

CAS No. :	350997-39-6	MDL No. :	MFCD01993639
Formula :	C9H6Cl2N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSSHUDKWJRJKPV-UHFFFAOYSA-N
M.W :	261.13	Pubchem ID :	874733
Synonyms :	OGG1-IN-O8;O8 OGG1 Inhibitor-Bio-X;OGG1 Inhibitor O8	Chemical Name :	3,4-Dichlorobenzo[b]thiophene-2-carbohydrazide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.74
TPSA :	83.36 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0522 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.0087 mg/ml ; 0.0000333 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0158 mg/ml ; 0.0000604 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

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

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