2-Thiophenecarbonyl chloride

Introduction

CAS No. :	5271-67-0	MDL No. :	MFCD00005428
Formula :	C5H3ClOS	Boiling Point :	-
Linear Structure Formula :	C4H3SC(O)Cl	InChI Key :	QIQITDHWZYEEPA-UHFFFAOYSA-N
M.W :	146.59	Pubchem ID :	78928
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.5
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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.26 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.104 mg/ml ; 0.00071 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.906 mg/ml ; 0.00618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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