(S)-1-(4-(4Methylthiazol-5-yl)phenyl)ethan-1-amine HCl

Introduction

CAS No. :	1948273-01-5	MDL No. :	MFCD30741910
Formula :	C12H15ClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIJVVVNRJVUMNI-QRPNPIFTSA-N
M.W :	254.78	Pubchem ID :	122423106
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.96
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0467 mg/ml ; 0.000183 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0177 mg/ml ; 0.0000696 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0133 mg/ml ; 0.0000522 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

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

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