Methyl 2-amino-4-chlorobenzo[d]thiazole-6-carboxylate

Introduction

CAS No. :	1427425-98-6	MDL No. :	MFCD23705750
Formula :	C9H7ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMVJYPHHTCOCCM-UHFFFAOYSA-N
M.W :	242.68	Pubchem ID :	22766773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.31
TPSA :	93.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.127 mg/ml ; 0.000522 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0156 mg/ml ; 0.0000644 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.119 mg/ml ; 0.00049 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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

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