2-Amino-4-methoxybenzothiazole

Introduction

CAS No. :	5464-79-9	MDL No. :	MFCD00005792
Formula :	C8H8N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YEBCRAVYUWNFQT-UHFFFAOYSA-N
M.W :	180.23	Pubchem ID :	21622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.52
TPSA :	76.38 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.354 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.106 mg/ml ; 0.000588 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.33 mg/ml ; 0.00183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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