5-Methylthiophene-2-carbonitrile

Introduction

CAS No. :	72835-25-7	MDL No. :	MFCD01434334
Formula :	C6H5NS	Boiling Point :	No data available
Linear Structure Formula :	SC4H2(CH3)CN	InChI Key :	RBQRZWYCXAXPIN-UHFFFAOYSA-N
M.W :	123.18	Pubchem ID :	312733
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.0
TPSA :	52.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.541 mg/ml ; 0.00439 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.209 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	0.992 mg/ml ; 0.00805 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P403+P235-P405	UN#:	3276
Hazard Statements:	H301+H311+H331-H315-H319-H227	Packing Group:	Ⅲ
GHS Pictogram:

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