Chemoinformaics analysis of (1S,4R)-2,2-DIMETHYL-3-METHYLIDENEBICYCLO[2.2.1]HEPTANE


Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 16
Exact Molecular Weight 136.125 nRing 2
Solubility: LogS -3.203 nHRing 0
Solubility: LogP 2.024 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 27.3687
nHD 0 BPOL 16.0513
QED 0.667
Synth 2.773
Natural Product Likeliness 0.647
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.998
HIA 0.007
CACO-2 -5.13
MDCK 0.000022
BBB 0.015
PPB 0.842626
VDSS 1.001
FU 0.246805
CYP1A2-inh 0.977
CYP1A2-sub 0.949
CYP2c19-inh 0.098
CYP2c19-sub 0.107
CYP2c9-inh 0.018
CYP2c9-sub 0.777
CYP2d6-inh 0.74
CYP2d6-sub 0.878
CYP3a4-inh 0.177
CYP3a4-sub 0.343
CL 8.344
T12 0.504
hERG 0.248
Ames 0.053
ROA 0.166
SkinSen 0.261
Carcinogencity 0.816
EI 0.023
Respiratory 0.519
NR-Aromatase 0.604
Antiviral No
Prediction 0.901851