Chemoinformaics analysis of 10,10-DIMETHYL-2,6-DIMETHYLIDENEBICYCLO[7.2.0]UNDECAN-5-OL


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 4
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -5.342 nHRing 0
Solubility: LogP 5.782 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 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 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.419
Synth 3.5
Natural Product Likeliness 2.307
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.822
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.513
MDCK 0.0000209
BBB 0.06
PPB 0.912499
VDSS 2.479
FU 0.0638947
CYP1A2-inh 0.586
CYP1A2-sub 0.13
CYP2c19-inh 0.543
CYP2c19-sub 0.811
CYP2c9-inh 0.387
CYP2c9-sub 0.549
CYP2d6-inh 0.282
CYP2d6-sub 0.067
CYP3a4-inh 0.854
CYP3a4-sub 0.303
CL 11.138
T12 0.206
hERG 0.03
Ames 0.002
ROA 0.008
SkinSen 0.952
Carcinogencity 0.219
EI 0.555
Respiratory 0.037
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.882715