Chemoinformaics analysis of (-)-trans-pinocarveol
Molecular Weight | 152.237 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 9 |
Exact Molecular Weight | 152.12 | nRing | 3 |
Solubility: LogS | -2.475 | nHRing | 0 |
Solubility: LogP | 2.049 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
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 | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 3 |
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 | 1 | BPOL | 16.0513 |
QED | 0.526 |
Synth | 4.694 |
Natural Product Likeliness | 3.129 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.006 |
CACO-2 | -4.432 |
MDCK | 0.0000307 |
BBB | 0.924 |
PPB | 0.391988 |
VDSS | 1.103 |
FU | 0.556733 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.767 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.689 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.591 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.231 |
CL | 9.502 |
T12 | 0.116 |
hERG | 0.008 |
Ames | 0.003 |
ROA | 0.076 |
SkinSen | 0.053 |
Carcinogencity | 0.112 |
EI | 0.973 |
Respiratory | 0.954 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.937852 |