Chemoinformaics analysis of (1,7,7-TRIMETHYL-2-BICYCLO[2.2.1]HEPTANYL) 2-METHYLBUTANOATE


Molecular Weight 238.371 nRot 3
Heavy Atom Molecular Weight 212.163 nRig 0
Exact Molecular Weight 238.193 nRing 2
Solubility: LogS -7.397 nHRing 0
Solubility: LogP 9.767 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 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 2 No. of Arom Bond 0
nHA 2 APOL 43.9906
nHD 0 BPOL 28.6874
QED 0.252
Synth 1.681
Natural Product Likeliness 0.488
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.806
MDCK 0.00000642
BBB 0.043
PPB 0.981234
VDSS 4.239
FU 0.0136011
CYP1A2-inh 0.116
CYP1A2-sub 0.173
CYP2c19-inh 0.266
CYP2c19-sub 0.066
CYP2c9-inh 0.082
CYP2c9-sub 0.959
CYP2d6-inh 0.129
CYP2d6-sub 0.025
CYP3a4-inh 0.197
CYP3a4-sub 0.045
CL 4.871
T12 0.028
hERG 0.254
Ames 0.005
ROA 0.021
SkinSen 0.955
Carcinogencity 0.027
EI 0.936
Respiratory 0.236
NR-Aromatase 0.035
Antiviral Yes
Prediction 0.870445