CArbonic acid, methyl 2,2,2-trifluoroethyl ester

Introduction

CAS No. :	156783-95-8	MDL No. :	MFCD28054295
Formula :	C4H5F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBPVMEKUJUKTBA-UHFFFAOYSA-N
M.W :	158.08	Pubchem ID :	17761042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.29
TPSA :	35.53 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	4.13 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	1.62 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	16.7 mg/ml ; 0.106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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