OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Cedranyl acetate


Physiochemical Properties
Molecular Weight 264.409 nRot 1
Heavy Atom Molecular Weight 236.185 nRig 14
Exact Molecular Weight 264.209 nRing 3
Solubility: LogS -4.74 nHRing 0
Solubility: LogP 4.295 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 48.6642
nHD 0 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.664
Synth 5.438
Natural Product Likeliness 2.846
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.814
Pgp-sub 0
HIA 0.008
CACO-2 -4.82
Distribution
MDCK 0.000022
BBB 0.84
PPB 0.907074
VDSS 1.303
Metabolism
FU 0.177741
CYP1A2-inh 0.08
CYP1A2-sub 0.257
CYP2c19-inh 0.125
CYP2c19-sub 0.909
CYP2c9-inh 0.287
CYP2c9-sub 0.133
CYP2d6-inh 0.021
CYP2d6-sub 0.431
CYP3a4-inh 0.344
CYP3a4-sub 0.357
Excretion
CL 6.288
T12 0.117
Toxicity
hERG 0.013
Ames 0.007
ROA 0.025
SkinSen 0.054
Carcinogencity 0.026
EI 0.633
Respiratory 0.944
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.614135
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