1-(2-Isopropylthiazol-4-yl)-N-methylmethanamine dihydrochloride

Introduction

CAS No. :	1185167-55-8	MDL No. :	MFCD11841218
Formula :	C8H16Cl2N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GNPOLJYMEXUGCG-UHFFFAOYSA-N
M.W :	243.20	Pubchem ID :	45595264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.2
TPSA :	53.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0968 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0303 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.27 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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