Chemoinformaics analysis of (4S,7S)-1,1,7-TRIMETHYL-1A,2,3,4,4A,5,6,7,7A,7B-DECAHYDROCYCLOPROPA[E]AZULENE-4-CARBALDEHYDE
Molecular Weight | 220.356 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 14 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -3.688 | nHRing | 0 |
Solubility: LogP | 3.473 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 41.855 |
nHD | 0 | BPOL | 24.945 |
QED | 0.618 |
Synth | 4.442 |
Natural Product Likeliness | 2.839 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.682 |
MDCK | 0.0000794 |
BBB | 0.893 |
PPB | 0.589852 |
VDSS | 3.907 |
FU | 0.136659 |
CYP1A2-inh | 0.191 |
CYP1A2-sub | 0.708 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.859 |
CYP2c9-inh | 0.217 |
CYP2c9-sub | 0.333 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.635 |
CYP3a4-inh | 0.543 |
CYP3a4-sub | 0.478 |
CL | 16.803 |
T12 | 0.093 |
hERG | 0.034 |
Ames | 0.011 |
ROA | 0.298 |
SkinSen | 0.804 |
Carcinogencity | 0.041 |
EI | 0.044 |
Respiratory | 0.88 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.888264 |