Benzo[d]thiazol-2-ylmethanamine

Introduction

CAS No. :	42182-65-0	MDL No. :	MFCD06660504
Formula :	C8H8N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VLBUERZRFSORRZ-UHFFFAOYSA-N
M.W :	164.23	Pubchem ID :	350414
Synonyms :		Chemical Name :	Benzo[d]thiazol-2-ylmethanamine

Physicochemical Properties

Num. heavy atoms :	11
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 :	47.29
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.757 mg/ml ; 0.00461 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.51 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.162 mg/ml ; 0.000986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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