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Chemoinformaics analysis of 1-Methyladamantane


Physiochemical Properties
Molecular Weight 150.265 nRot 0
Heavy Atom Molecular Weight 132.121 nRig 12
Exact Molecular Weight 150.141 nRing 4
Solubility: LogS -4.784 nHRing 0
Solubility: LogP 4.277 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 30.3723
nHD 0 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.497
Synth 3.678
Natural Product Likeliness 0.294
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.557
Distribution
MDCK 0.0000269
BBB 0.9
PPB 0.703323
VDSS 1.299
Metabolism
FU 0.207557
CYP1A2-inh 0.306
CYP1A2-sub 0.643
CYP2c19-inh 0.612
CYP2c19-sub 0.502
CYP2c9-inh 0.453
CYP2c9-sub 0.933
CYP2d6-inh 0.324
CYP2d6-sub 0.13
CYP3a4-inh 0.153
CYP3a4-sub 0.139
Excretion
CL 8.823
T12 0.071
Toxicity
hERG 0.011
Ames 0.003
ROA 0.012
SkinSen 0.103
Carcinogencity 0.062
EI 0.958
Respiratory 0.489
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.834875
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