Chemoinformaics analysis of ?-trans-Bergamotene


Molecular Weight 204.357 nRot 3
Heavy Atom Molecular Weight 180.165 nRig 9
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.68 nHRing 0
Solubility: LogP 5.709 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
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 0.583
Synth 4.805
Natural Product Likeliness 3.391
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.034
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.397
MDCK 0.0000117
BBB 0.522
PPB 0.960627
VDSS 4.388
FU 0.0333869
CYP1A2-inh 0.672
CYP1A2-sub 0.423
CYP2c19-inh 0.403
CYP2c19-sub 0.868
CYP2c9-inh 0.402
CYP2c9-sub 0.704
CYP2d6-inh 0.031
CYP2d6-sub 0.534
CYP3a4-inh 0.254
CYP3a4-sub 0.24
CL 20.214
T12 0.064
hERG 0.019
Ames 0.004
ROA 0.013
SkinSen 0.565
Carcinogencity 0.102
EI 0.949
Respiratory 0.147
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.847931