Chemoinformaics analysis of 2-Methoxy-2,9-dimethylbenzonorbornene


Molecular Weight 202.297 nRot 1
Heavy Atom Molecular Weight 184.153 nRig 13
Exact Molecular Weight 202.136 nRing 3
Solubility: LogS -4.581 nHRing 0
Solubility: LogP 3.689 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 36.1843
nHD 0 BPOL 19.7937
QED 0.679
Synth 4.518
Natural Product Likeliness 1.181
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.107
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.461
MDCK 0.0000247
BBB 0.546
PPB 0.940195
VDSS 2.105
FU 0.0421951
CYP1A2-inh 0.296
CYP1A2-sub 0.878
CYP2c19-inh 0.325
CYP2c19-sub 0.955
CYP2c9-inh 0.254
CYP2c9-sub 0.574
CYP2d6-inh 0.015
CYP2d6-sub 0.873
CYP3a4-inh 0.292
CYP3a4-sub 0.751
CL 11.208
T12 0.088
hERG 0.033
Ames 0.547
ROA 0.652
SkinSen 0.067
Carcinogencity 0.41
EI 0.047
Respiratory 0.79
NR-Aromatase 0.091
Antiviral Yes
Prediction 0.657604