Chemoinformaics analysis of (1S,8R)-7-METHYL-4-PROPAN-2-YLTRICYCLO[6.2.1.02,6]UNDEC-6-ENE


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 47
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.157 nHRing 0
Solubility: LogP 6.272 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 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 0.181
Synth 6.526
Natural Product Likeliness 1.671
NR-PPAR-gamma 0.01
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.88
HIA 0.01
CACO-2 -5.44
MDCK 0.000012
BBB 0.77
PPB 0.960446
VDSS 1.93
FU 0.0468649
CYP1A2-inh 0.021
CYP1A2-sub 0.973
CYP2c19-inh 0.214
CYP2c19-sub 0.972
CYP2c9-inh 0.087
CYP2c9-sub 0.861
CYP2d6-inh 0.904
CYP2d6-sub 0.926
CYP3a4-inh 0.889
CYP3a4-sub 0.946
CL 6.763
T12 0.014
hERG 0.527
Ames 0.048
ROA 0.991
SkinSen 0.009
Carcinogencity 0.126
EI 0.004
Respiratory 0.973
NR-Aromatase 0.308
Antiviral Yes
Prediction 0.932264