Chemoinformaics analysis of TRANS-BETA-BERGAMOTENE


Molecular Weight 204.357 nRot 3
Heavy Atom Molecular Weight 180.165 nRig 10
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.573 nHRing 0
Solubility: LogP 5.288 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 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
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 4.773
Natural Product Likeliness 3.451
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.124
Pgp-sub 0
HIA 0.003
CACO-2 -4.466
MDCK 0.0000131
BBB 0.906
PPB 0.96066
VDSS 2.199
FU 0.0397977
CYP1A2-inh 0.604
CYP1A2-sub 0.48
CYP2c19-inh 0.31
CYP2c19-sub 0.845
CYP2c9-inh 0.312
CYP2c9-sub 0.626
CYP2d6-inh 0.021
CYP2d6-sub 0.701
CYP3a4-inh 0.16
CYP3a4-sub 0.243
CL 16.946
T12 0.063
hERG 0.017
Ames 0.008
ROA 0.025
SkinSen 0.181
Carcinogencity 0.087
EI 0.938
Respiratory 0.37
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.839164