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

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Chemoinformaics analysis of Sibirolides


Physiochemical Properties
Molecular Weight 244.29 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 17
Exact Molecular Weight 244.11 nRing 4
Solubility: LogS -4.89 nHRing 1
Solubility: LogP 2.919 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 38.1247
nHD 0 BPOL 19.5233
Medicinal Chemistry Properties
QED 0.712
Synth 4.802
Natural Product Likeliness 1.559
NR-PPAR-gamma 0.3
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0.856
HIA 0.01
CACO-2 -4.872
Distribution
MDCK 0.0000173
BBB 0.2
PPB 0.939711
VDSS 1.823
Metabolism
FU 0.0658809
CYP1A2-inh 0.164
CYP1A2-sub 0.743
CYP2c19-inh 0.06
CYP2c19-sub 0.768
CYP2c9-inh 0.276
CYP2c9-sub 0.629
CYP2d6-inh 0.018
CYP2d6-sub 0.498
CYP3a4-inh 0.069
CYP3a4-sub 0.224
Excretion
CL 14.764
T12 0.111
Toxicity
hERG 0.001
Ames 0.021
ROA 0.875
SkinSen 0.185
Carcinogencity 0.402
EI 0.16
Respiratory 0.979
NR-Aromatase 0.656
Antiviral Prediction
Antiviral Yes
Prediction 0.663303
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A database of all the medicinal plants having PAN India presence.
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