19369-53-0|Methyl 2-amino-5-methylthiophene-3-carboxylate

Introduction

CAS No. :	19369-53-0	MDL No. :	MFCD01922101
Formula :	C7H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHPDMFBHITXJAZ-UHFFFAOYSA-N
M.W :	171.22	Pubchem ID :	675878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.97
TPSA :	80.56 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.676 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0713 mg/ml ; 0.000416 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.93 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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