Chemoinformaics analysis of 1,7-DIMETHYL-7-(4-METHYLPENT-3-ENYL)TRICYCLO[2.2.1.02,6]HEPTANE


Molecular Weight 204.357 nRot 3
Heavy Atom Molecular Weight 180.165 nRig 24
Exact Molecular Weight 204.188 nRing 4
Solubility: LogS -2.977 nHRing 0
Solubility: LogP 3.076 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
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 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 4
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 0.71
Synth 5.217
Natural Product Likeliness 2.605
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.035
CACO-2 -5.061
MDCK 0.00000488
BBB 0.53
PPB 0.506831
VDSS 1.659
FU 0.520383
CYP1A2-inh 0.014
CYP1A2-sub 0.16
CYP2c19-inh 0.01
CYP2c19-sub 0.991
CYP2c9-inh 0.007
CYP2c9-sub 0.07
CYP2d6-inh 0.537
CYP2d6-sub 0.932
CYP3a4-inh 0.018
CYP3a4-sub 0.91
CL 17.562
T12 0.039
hERG 0.075
Ames 0.011
ROA 0.178
SkinSen 0.015
Carcinogencity 0.173
EI 0.005
Respiratory 0.978
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.841144