(2-isopropylthiazol-5-yl)methanamine hydrochloride

Introduction

CAS No. :	1809144-15-7	MDL No. :	N/A
Formula :	C7H13ClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKIINHHEBJYVJN-UHFFFAOYSA-N
M.W :	192.71	Pubchem ID :	118368567
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.33
TPSA :	67.15 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 :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.804 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.279 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.37 mg/ml ; 0.0071 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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