Chemoinformaics analysis of (1E,6Z)-gamma-humulene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 12
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -6.083 nHRing 0
Solubility: LogP 5.522 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.485
Synth 3.733
Natural Product Likeliness 2.756
NR-PPAR-gamma 0.064
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.606
Pgp-sub 0
HIA 0.004
CACO-2 -4.592
MDCK 0.0000118
BBB 0.783
PPB 0.952527
VDSS 2.813
FU 0.0220668
CYP1A2-inh 0.74
CYP1A2-sub 0.595
CYP2c19-inh 0.567
CYP2c19-sub 0.782
CYP2c9-inh 0.524
CYP2c9-sub 0.893
CYP2d6-inh 0.8
CYP2d6-sub 0.765
CYP3a4-inh 0.492
CYP3a4-sub 0.262
CL 3.978
T12 0.261
hERG 0.018
Ames 0.005
ROA 0.011
SkinSen 0.967
Carcinogencity 0.136
EI 0.974
Respiratory 0.809
NR-Aromatase 0.048
Antiviral Yes
Prediction 0.80739