Chemoinformaics analysis of (3S)-10,10-DIMETHYL-2,6-DIMETHYLIDENEBICYCLO[7.2.0]UNDECAN-3-OL


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 1
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -6.974 nHRing 0
Solubility: LogP 10.036 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 0.14
Synth 1.75
Natural Product Likeliness 0.555
NR-PPAR-gamma 0.3
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.167
MDCK 0.00000603
BBB 0.019
PPB 0.984446
VDSS 4.443
FU 0.00941747
CYP1A2-inh 0.068
CYP1A2-sub 0.154
CYP2c19-inh 0.175
CYP2c19-sub 0.049
CYP2c9-inh 0.043
CYP2c9-sub 0.965
CYP2d6-inh 0.469
CYP2d6-sub 0.047
CYP3a4-inh 0.187
CYP3a4-sub 0.019
CL 3.928
T12 0.035
hERG 0.59
Ames 0.014
ROA 0.01
SkinSen 0.985
Carcinogencity 0.046
EI 0.93
Respiratory 0.958
NR-Aromatase 0.134
Antiviral Yes
Prediction 0.883715