Chemoinformaics analysis of 7,7-DIMETHYL-6-METHYLIDENETRICYCLO[6.2.1.01,5]UNDECANE-2-CARBALDEHYDE


Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 69
Exact Molecular Weight 218.167 nRing 3
Solubility: LogS -0.783 nHRing 0
Solubility: LogP -1.841 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 38 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 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.037
Synth 5.401
Natural Product Likeliness 1.926
NR-PPAR-gamma 0.856
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.924
Pgp-sub 0.023
HIA 1
CACO-2 -6.207
MDCK 0.00114568
BBB 0.136
PPB 0.410752
VDSS -0.958
FU 0.160464
CYP1A2-inh 0
CYP1A2-sub 0.008
CYP2c19-inh 0
CYP2c19-sub 0.041
CYP2c9-inh 0
CYP2c9-sub 0.021
CYP2d6-inh 0
CYP2d6-sub 0.043
CYP3a4-inh 0.002
CYP3a4-sub 0
CL -1.154
T12 0.005
hERG 0.001
Ames 0.055
ROA 0.226
SkinSen 0
Carcinogencity 0.011
EI 0
Respiratory 0.002
NR-Aromatase 0.64
Antiviral Yes
Prediction 0.862829