16089-48-8 Potassium cinnamate

Introduction

CAS No. :	16089-48-8	MDL No. :	MFCD00064993
Formula :	C9H7KO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IWHVCHNCTHGORM-UHDJGPCESA-M
M.W :	186.25	Pubchem ID :	23675459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.17
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.43
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.496 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.463 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.69 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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