Chemoinformaics analysis of 7,7-DIMETHYLBICYCLO[4.1.0]HEPT-2-ENE-3-CARBALDEHYDE


Molecular Weight 150.221 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 14
Exact Molecular Weight 150.104 nRing 2
Solubility: LogS -5.35 nHRing 0
Solubility: LogP 4.154 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
QED 0.605
Synth 5.372
Natural Product Likeliness 3.014
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.498
Pgp-sub 0
HIA 0.006
CACO-2 -4.703
MDCK 0.0000188
BBB 0.074
PPB 0.957068
VDSS 1.215
FU 0.0257761
CYP1A2-inh 0.286
CYP1A2-sub 0.734
CYP2c19-inh 0.743
CYP2c19-sub 0.939
CYP2c9-inh 0.504
CYP2c9-sub 0.794
CYP2d6-inh 0.075
CYP2d6-sub 0.808
CYP3a4-inh 0.149
CYP3a4-sub 0.44
CL 8.448
T12 0.101
hERG 0.021
Ames 0.02
ROA 0.19
SkinSen 0.158
Carcinogencity 0.078
EI 0.078
Respiratory 0.964
NR-Aromatase 0.417
Antiviral No
Prediction 0.936847