Methyl 3-amino-5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylate dihydrochloride

Introduction

CAS No. :	1998216-51-5	MDL No. :	MFCD30478568
Formula :	C8H12Cl2N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STYYWVLQLHVBPB-UHFFFAOYSA-N
M.W :	271.16	Pubchem ID :	122404753
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.47
TPSA :	92.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.243 mg/ml ; 0.000897 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.041 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.77 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.89

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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