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

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Chemoinformaics analysis of Cedrelone


Physiochemical Properties
Molecular Weight 422.521 nRot 1
Heavy Atom Molecular Weight 392.281 nRig 18
Exact Molecular Weight 422.209 nRing 6
Solubility: LogS -3.71 nHRing 2
Solubility: LogP 3.283 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 5 No. of Arom Bond 5
nHA 5 APOL 67.4338
nHD 1 BPOL 35.3042
Medicinal Chemistry Properties
QED 0.629
Synth 2.492
Natural Product Likeliness 1.336
NR-PPAR-gamma 0.96
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.033
Pgp-sub 0.003
HIA 0.015
CACO-2 -4.877
Distribution
MDCK 0.0000115
BBB 0.008
PPB 0.964356
VDSS 0.565
Metabolism
FU 0.066817
CYP1A2-inh 0.932
CYP1A2-sub 0.806
CYP2c19-inh 0.289
CYP2c19-sub 0.06
CYP2c9-inh 0.694
CYP2c9-sub 0.801
CYP2d6-inh 0.439
CYP2d6-sub 0.266
CYP3a4-inh 0.288
CYP3a4-sub 0.138
Excretion
CL 6.782
T12 0.891
Toxicity
hERG 0.007
Ames 0.741
ROA 0.432
SkinSen 0.791
Carcinogencity 0.335
EI 0.882
Respiratory 0.121
NR-Aromatase 0.933
Antiviral Prediction
Antiviral Yes
Prediction 0.836134
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A database of all the medicinal plants having PAN India presence.
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