Chemoinformaics analysis of 8(26),14(27)-Onoceradiene-3beta,21alpha-diol


Molecular Weight 456.755 nRot 3
Heavy Atom Molecular Weight 404.339 nRig 24
Exact Molecular Weight 456.397 nRing 4
Solubility: LogS -5.096 nHRing 0
Solubility: LogP 6.437 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 88.0472
nHD 2 BPOL 52.1668
QED 0.427
Synth 4.988
Natural Product Likeliness 2.27
NR-PPAR-gamma 0.281
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.879
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.857
MDCK 0.0000114
BBB 0.308
PPB 0.8701
VDSS 1.038
FU 0.0712168
CYP1A2-inh 0.03
CYP1A2-sub 0.182
CYP2c19-inh 0.055
CYP2c19-sub 0.935
CYP2c9-inh 0.249
CYP2c9-sub 0.189
CYP2d6-inh 0.011
CYP2d6-sub 0.263
CYP3a4-inh 0.543
CYP3a4-sub 0.673
CL 8.945
T12 0.015
hERG 0.021
Ames 0.006
ROA 0.544
SkinSen 0.095
Carcinogencity 0.019
EI 0.194
Respiratory 0.969
NR-Aromatase 0.489
Antiviral No
Prediction 0.759171