1849-65-6 4-Chlorobenzo[d]thiazole-2-thiol

Introduction

CAS No. :	1849-65-6	MDL No. :	MFCD06408878
Formula :	C7H4ClNS2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MYBFPRUVQGKNIV-UHFFFAOYSA-N
M.W :	201.70	Pubchem ID :	22017113
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.88
TPSA :	79.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0257 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-4.85
Solubility :	0.00284 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0402 mg/ml ; 0.000199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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