2-Bromo-4,5,6,7-tetrahydrobenzo[d]thiazol-6-amine

Introduction

CAS No. :	1379295-90-5	MDL No. :	MFCD13195381
Formula :	C7H9BrN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BKZWJPJKNKMPQJ-UHFFFAOYSA-N
M.W :	233.13	Pubchem ID :	66610671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.95
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.392 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.322 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.495 mg/ml ; 0.00212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

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

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