trans-3-Fluorocinnamic acid

Introduction

CAS No. :	20595-30-6	MDL No. :	MFCD00004383
Formula :	C9H7FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTSIUKMGSDOSTI-SNAWJCMRSA-N
M.W :	166.15	Pubchem ID :	1551219
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.07
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.495 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.356 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.23 mg/ml ; 0.00738 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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