Chemoinformaics analysis of [(1S,2S,8R)-2,6-DIMETHYL-7-METHYLIDENE-6-TRICYCLO[6.2.1.01,5]UNDECANYL]METHANOL


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -4.22 nHRing 0
Solubility: LogP 3.162 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.672
Synth 5.75
Natural Product Likeliness 3.501
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.618
MDCK 0.0000183
BBB 0.947
PPB 0.757008
VDSS 1.069
FU 0.259788
CYP1A2-inh 0.072
CYP1A2-sub 0.409
CYP2c19-inh 0.046
CYP2c19-sub 0.913
CYP2c9-inh 0.069
CYP2c9-sub 0.195
CYP2d6-inh 0.025
CYP2d6-sub 0.766
CYP3a4-inh 0.56
CYP3a4-sub 0.308
CL 12.075
T12 0.098
hERG 0.013
Ames 0.018
ROA 0.096
SkinSen 0.073
Carcinogencity 0.177
EI 0.259
Respiratory 0.856
NR-Aromatase 0.536
Antiviral Yes
Prediction 0.870543