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Chemoinformaics analysis of Sclareol oxide


Physiochemical Properties
Molecular Weight 262.437 nRot 0
Heavy Atom Molecular Weight 232.197 nRig 16
Exact Molecular Weight 262.23 nRing 3
Solubility: LogS -5.437 nHRing 1
Solubility: LogP 5.546 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 50.8658
nHD 0 BPOL 31.8322
Medicinal Chemistry Properties
QED 0.574
Synth 4.16
Natural Product Likeliness 2.764
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.123
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.756
Distribution
MDCK 0.000016
BBB 0.206
PPB 0.931153
VDSS 2.173
Metabolism
FU 0.0793447
CYP1A2-inh 0.116
CYP1A2-sub 0.356
CYP2c19-inh 0.236
CYP2c19-sub 0.944
CYP2c9-inh 0.253
CYP2c9-sub 0.369
CYP2d6-inh 0.137
CYP2d6-sub 0.861
CYP3a4-inh 0.518
CYP3a4-sub 0.454
Excretion
CL 7.687
T12 0.143
Toxicity
hERG 0.069
Ames 0.001
ROA 0.063
SkinSen 0.944
Carcinogencity 0.079
EI 0.809
Respiratory 0.872
NR-Aromatase 0.041
Antiviral Prediction
Antiviral No
Prediction 0.514706
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