138564-58-6 2-Amino-5-methylthiophene-3-carbonitrile

Introduction

CAS No. :	138564-58-6	MDL No. :	MFCD01626055
Formula :	C6H6N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGXADLPRHBRTPG-UHFFFAOYSA-N
M.W :	138.19	Pubchem ID :	689056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.4
TPSA :	78.05 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.656 mg/ml ; 0.00474 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.0886 mg/ml ; 0.000641 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	2.45 mg/ml ; 0.0177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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