(S)-tert-Butyl 2-carbamothioylpyrrolidine-1-carboxylate

Introduction

CAS No. :	101410-18-8	MDL No. :	MFCD06738835
Formula :	C10H18N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPAOKCBKJXBXNI-ZETCQYMHSA-N
M.W :	230.33	Pubchem ID :	54006182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.09
TPSA :	87.65 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	8.89 mg/ml ; 0.0386 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	1.98 mg/ml ; 0.00858 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	36.9 mg/ml ; 0.16 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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