Propanethioamide

Introduction

CAS No. :	631-58-3	MDL No. :	MFCD00059864
Formula :	C3H7NS	Boiling Point :	-
Linear Structure Formula :	CH3CSNH2CH2	InChI Key :	WPZSAUFQHYFIPG-UHFFFAOYSA-N
M.W :	89.16	Pubchem ID :	2760628
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.03
TPSA :	58.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	31.0 mg/ml ; 0.347 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	9.14 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	38.4 mg/ml ; 0.431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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