899809-64-4|(E)-3-(5-Nitrocyclohex-1-en-1-yl)acrylic acid

Introduction

CAS No. :	899809-64-4	MDL No. :	MFCD16877199
Formula :	C9H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PEYXGOWSKLZBEO-SNAWJCMRSA-N
M.W :	197.19	Pubchem ID :	44224960
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.19
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.7 mg/ml ; 0.0289 mol/l
Class :	Very soluble
Log S (Ali) :	-2.41
Solubility :	0.772 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.08
Solubility :	239.0 mg/ml ; 1.21 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine