Chemoinformaics analysis of (8S)-2,6,6,11-TETRAMETHYLTRICYCLO[5.4.0.02,8]UNDEC-10-EN-9-OL


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 22
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -4.456 nHRing 0
Solubility: LogP 3.083 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
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 4 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 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.722
Synth 2.506
Natural Product Likeliness 0.553
NR-PPAR-gamma 0.155
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.067
Pgp-sub 0
HIA 0.003
CACO-2 -4.835
MDCK 0.0000308
BBB 0.08
PPB 0.970523
VDSS 0.617
FU 0.0413171
CYP1A2-inh 0.929
CYP1A2-sub 0.79
CYP2c19-inh 0.89
CYP2c19-sub 0.256
CYP2c9-inh 0.778
CYP2c9-sub 0.842
CYP2d6-inh 0.744
CYP2d6-sub 0.851
CYP3a4-inh 0.889
CYP3a4-sub 0.245
CL 14.559
T12 0.323
hERG 0.089
Ames 0.894
ROA 0.257
SkinSen 0.258
Carcinogencity 0.936
EI 0.073
Respiratory 0.905
NR-Aromatase 0.753
Antiviral Yes
Prediction 0.912264