Chemoinformaics analysis of (2R,5S,8S)-2,5,6,8-TETRAMETHYLTRICYCLO[6.3.0.01,5]UNDEC-6-ENE


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -4.662 nHRing 0
Solubility: LogP 4.34 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 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
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 0.507
Synth 5.17
Natural Product Likeliness 2.807
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.02
Pgp-sub 0
HIA 0.008
CACO-2 -4.566
MDCK 0.0000131
BBB 0.16
PPB 0.947711
VDSS 2.234
FU 0.0543265
CYP1A2-inh 0.171
CYP1A2-sub 0.882
CYP2c19-inh 0.421
CYP2c19-sub 0.952
CYP2c9-inh 0.221
CYP2c9-sub 0.415
CYP2d6-inh 0.085
CYP2d6-sub 0.437
CYP3a4-inh 0.643
CYP3a4-sub 0.743
CL 13.74
T12 0.086
hERG 0.024
Ames 0.031
ROA 0.1
SkinSen 0.422
Carcinogencity 0.291
EI 0.894
Respiratory 0.903
NR-Aromatase 0.71
Antiviral Yes
Prediction 0.916098