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Chemoinformaics analysis of Cryptomerone


Physiochemical Properties
Molecular Weight 252.354 nRot 5
Heavy Atom Molecular Weight 228.162 nRig 6
Exact Molecular Weight 252.173 nRing 1
Solubility: LogS -2.479 nHRing 0
Solubility: LogP 2.88 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 43.459
nHD 2 BPOL 24.945
Medicinal Chemistry Properties
QED 0.703
Synth 3.062
Natural Product Likeliness 1.526
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.532
Distribution
MDCK 0.0000175
BBB 0.114
PPB 0.952497
VDSS 2.756
Metabolism
FU 0.0613986
CYP1A2-inh 0.663
CYP1A2-sub 0.954
CYP2c19-inh 0.297
CYP2c19-sub 0.401
CYP2c9-inh 0.363
CYP2c9-sub 0.923
CYP2d6-inh 0.582
CYP2d6-sub 0.839
CYP3a4-inh 0.201
CYP3a4-sub 0.292
Excretion
CL 13.536
T12 0.771
Toxicity
hERG 0.015
Ames 0.118
ROA 0.172
SkinSen 0.861
Carcinogencity 0.111
EI 0.939
Respiratory 0.328
NR-Aromatase 0.485
Antiviral Prediction
Antiviral Yes
Prediction 0.890402
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