cis-3-(2-Chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid

Introduction

CAS No. :	72748-35-7	MDL No. :	MFCD04112623
Formula :	C9H10ClF3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	242.62	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.29
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.132 mg/ml ; 0.000546 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0366 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.51 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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