1-Amino-2-methylpropane-2-thiol hydrochloride

Introduction

CAS No. :	32047-53-3	MDL No. :	MFCD00191744
Formula :	C4H12ClNS	Boiling Point :	-
Linear Structure Formula :	HSC(CH3)2CH2NH2·HCl	InChI Key :	YZCAFAKJYGDMSY-UHFFFAOYSA-N
M.W :	141.66	Pubchem ID :	13049104
Synonyms :		Chemical Name :	1-Amino-2-methylpropane-2-thiol hydrochloride

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.98
TPSA :	64.82 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	7.5 mg/ml ; 0.053 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	1.63 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	23.0 mg/ml ; 0.163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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