Cinnamic acid(only trans)

Introduction

CAS No. :	621-82-9	MDL No. :	MFCD00004369
Formula :	C9H8O2	Boiling Point :	-
Linear Structure Formula :	HOC(O)CHCHC6H5	InChI Key :	-
M.W :	148.16	Pubchem ID :	-
Synonyms :	3-Phenylacrylic acid;β-Phenylacrylic acid	Chemical Name :	Cinnamic acid(only trans)

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.11
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.629 mg/ml ; 0.00425 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.423 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.14 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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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