35302-72-8|2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone

Introduction

CAS No. :	35302-72-8	MDL No. :	MFCD00128757
Formula :	C6H4Cl3NO	Boiling Point :	No data available
Linear Structure Formula :	HNC4H3C(O)CCl3	InChI Key :	BBFDGMDENAEMKF-UHFFFAOYSA-N
M.W :	212.46	Pubchem ID :	321487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.41
TPSA :	32.86 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.219 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.256 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0737 mg/ml ; 0.000347 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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