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

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Chemoinformaics analysis of Cascarilladiene


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 10
Exact Molecular Weight 204.188 nRing 2
Solubility: LogS -5.58 nHRing 0
Solubility: LogP 4.857 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.586
Synth 4.428
Natural Product Likeliness 2.209
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.515
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.525
Distribution
MDCK 0.0000143
BBB 0.513
PPB 0.9507
VDSS 2.572
Metabolism
FU 0.0621684
CYP1A2-inh 0.162
CYP1A2-sub 0.61
CYP2c19-inh 0.272
CYP2c19-sub 0.956
CYP2c9-inh 0.349
CYP2c9-sub 0.4
CYP2d6-inh 0.017
CYP2d6-sub 0.492
CYP3a4-inh 0.631
CYP3a4-sub 0.741
Excretion
CL 15.301
T12 0.201
Toxicity
hERG 0.039
Ames 0.012
ROA 0.046
SkinSen 0.766
Carcinogencity 0.249
EI 0.466
Respiratory 0.775
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.882264
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A database of all the medicinal plants having PAN India presence.
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