Chemoinformaics analysis of Humulen-6,7-Epoxide


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.982 nHRing 1
Solubility: LogP 5.318 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 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 41.855
nHD 0 BPOL 25.813
QED 0.439
Synth 4.564
Natural Product Likeliness 3.624
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0
HIA 0.006
CACO-2 -4.425
MDCK 0.0000188
BBB 0.126
PPB 0.936743
VDSS 1.853
FU 0.0758866
CYP1A2-inh 0.162
CYP1A2-sub 0.219
CYP2c19-inh 0.285
CYP2c19-sub 0.846
CYP2c9-inh 0.156
CYP2c9-sub 0.586
CYP2d6-inh 0.032
CYP2d6-sub 0.683
CYP3a4-inh 0.204
CYP3a4-sub 0.225
CL 14.021
T12 0.127
hERG 0.011
Ames 0.013
ROA 0.009
SkinSen 0.932
Carcinogencity 0.694
EI 0.912
Respiratory 0.037
NR-Aromatase 0.098
Antiviral Yes
Prediction 0.837519