3-(4-(Trifluoromethyl)phenyl)acrylaldehyde

Introduction

CAS No. :	41917-83-3	MDL No. :	MFCD09835193
Formula :	C10H7F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYCDCKWWJCPUNT-OWOJBTEDSA-N
M.W :	200.16	Pubchem ID :	11171628
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.54
TPSA :	17.07 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.185 mg/ml ; 0.000926 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.236 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0943 mg/ml ; 0.000471 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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