Chemoinformaics analysis of (+)-8-Acetoxy-Carvone


Molecular Weight 208.257 nRot 2
Heavy Atom Molecular Weight 192.129 nRig 9
Exact Molecular Weight 208.11 nRing 1
Solubility: LogS -2.247 nHRing 0
Solubility: LogP 1.66 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 33.1147
nHD 0 BPOL 19.5233
QED 0.515
Synth 4.397
Natural Product Likeliness 1.845
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.555
MDCK 0.0000322
BBB 0.982
PPB 0.380128
VDSS 0.711
FU 0.731572
CYP1A2-inh 0.018
CYP1A2-sub 0.517
CYP2c19-inh 0.028
CYP2c19-sub 0.772
CYP2c9-inh 0.008
CYP2c9-sub 0.078
CYP2d6-inh 0.008
CYP2d6-sub 0.132
CYP3a4-inh 0.129
CYP3a4-sub 0.4
CL 5.354
T12 0.654
hERG 0.006
Ames 0.321
ROA 0.719
SkinSen 0.245
Carcinogencity 0.898
EI 0.132
Respiratory 0.96
NR-Aromatase 0.032
Antiviral No
Prediction 0.637204