Chemoinformaics analysis of (+)-Isodihydrocarvone


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.151 nHRing 0
Solubility: LogP 2.222 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 16.9193
QED 0.528
Synth 3.423
Natural Product Likeliness 2.118
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.384
MDCK 0.0000246
BBB 0.984
PPB 0.539705
VDSS 1.038
FU 0.401954
CYP1A2-inh 0.121
CYP1A2-sub 0.762
CYP2c19-inh 0.047
CYP2c19-sub 0.851
CYP2c9-inh 0.025
CYP2c9-sub 0.569
CYP2d6-inh 0.006
CYP2d6-sub 0.896
CYP3a4-inh 0.033
CYP3a4-sub 0.321
CL 13.904
T12 0.723
hERG 0.013
Ames 0.037
ROA 0.052
SkinSen 0.084
Carcinogencity 0.77
EI 0.891
Respiratory 0.463
NR-Aromatase 0.01
Antiviral No
Prediction 0.90833