Chemoinformaics analysis of (4AS,6AR,6AR,6BR,8AR,12AR,14AR,14BS)-4,4,6A,6B,8A,11,11,14B-OCTAMETHYL-1,2,3,4A,5,6,6A,7,8,9,10,12,12A,13,14,14A-HEXADECAHYDROPICENE
Molecular Weight | 412.746 | nRot | 0 |
Heavy Atom Molecular Weight | 360.33 | nRig | 24 |
Exact Molecular Weight | 412.407 | nRing | 5 |
Solubility: LogS | -4.045 | nHRing | 0 |
Solubility: LogP | 6.04 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 84.7732 |
nHD | 0 | BPOL | 52.1668 |
QED | 0.429 |
Synth | 5.449 |
Natural Product Likeliness | 3.271 |
NR-PPAR-gamma | 0.82 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.03 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -5.09 |
MDCK | 0.000016 |
BBB | 0.399 |
PPB | 0.986613 |
VDSS | 1.104 |
FU | 0.0195951 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.533 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.584 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.438 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.149 |
CL | 7.041 |
T12 | 0.029 |
hERG | 0.073 |
Ames | 0.012 |
ROA | 0.064 |
SkinSen | 0.555 |
Carcinogencity | 0.016 |
EI | 0.039 |
Respiratory | 0.941 |
NR-Aromatase | 0.603 |
Antiviral | No |
Prediction | 0.62253 |