31555-59-6 5-Methylthiophene-2-carbonyl chloride

Introduction

CAS No. :	31555-59-6	MDL No. :	MFCD00130092
Formula :	C6H5ClOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJCGIWVUKCNCAT-UHFFFAOYSA-N
M.W :	160.62	Pubchem ID :	2760083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.47
TPSA :	45.31 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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.17 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0557 mg/ml ; 0.000347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.397 mg/ml ; 0.00247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304-P304+P340-P305+P351+P338-P310-P312-P321-P332+P313-P337+P313-P340-P362-P363-P403-P403+P233-P405-P501	UN#:	1760
Hazard Statements:	H314-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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