Chemoinformaics analysis of 1-ETHYL-3-METHYLADAMANTANE


Molecular Weight 178.319 nRot 1
Heavy Atom Molecular Weight 156.143 nRig 12
Exact Molecular Weight 178.172 nRing 4
Solubility: LogS -5.036 nHRing 0
Solubility: LogP 5.177 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 36.3794
nHD 0 BPOL 22.0706
QED 0.569
Synth 4.747
Natural Product Likeliness 0.428
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0
HIA 0.004
CACO-2 -4.579
MDCK 0.0000166
BBB 0.814
PPB 0.797473
VDSS 1.342
FU 0.189973
CYP1A2-inh 0.155
CYP1A2-sub 0.637
CYP2c19-inh 0.211
CYP2c19-sub 0.766
CYP2c9-inh 0.227
CYP2c9-sub 0.545
CYP2d6-inh 0.318
CYP2d6-sub 0.574
CYP3a4-inh 0.296
CYP3a4-sub 0.12
CL 3.801
T12 0.076
hERG 0.024
Ames 0.007
ROA 0.012
SkinSen 0.048
Carcinogencity 0.75
EI 0.967
Respiratory 0.796
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.751885