Thiazolidine hydrochloride

Introduction

CAS No. :	14446-47-0	MDL No. :	MFCD20483376
Formula :	C3H8ClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPGQQQKGAXDBDN-UHFFFAOYSA-N
M.W :	125.62	Pubchem ID :	12444283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.69
TPSA :	37.33 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	5.95 mg/ml ; 0.0474 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	4.0 mg/ml ; 0.0318 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	21.2 mg/ml ; 0.169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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

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