Chemoinformaics analysis of Humulene-6,7-oxide


Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -5.401 nHRing 1
Solubility: LogP 4.09 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 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 22 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 40.5214
nHD 0 BPOL 23.8066
QED 0.442
Synth 4.798
Natural Product Likeliness 3.433
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.481
CACO-2 -4.51
MDCK 0.0000155
BBB 0.164
PPB 0.942718
VDSS 1.189
FU 0.020587
CYP1A2-inh 0.109
CYP1A2-sub 0.6
CYP2c19-inh 0.699
CYP2c19-sub 0.815
CYP2c9-inh 0.294
CYP2c9-sub 0.882
CYP2d6-inh 0.395
CYP2d6-sub 0.883
CYP3a4-inh 0.157
CYP3a4-sub 0.299
CL 2.938
T12 0.194
hERG 0.002
Ames 0.018
ROA 0.111
SkinSen 0.239
Carcinogencity 0.031
EI 0.514
Respiratory 0.086
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.893905