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

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Chemoinformaics analysis of Changrolin


Physiochemical Properties
Molecular Weight 403.53 nRot 6
Heavy Atom Molecular Weight 374.298 nRig 28
Exact Molecular Weight 403.237 nRing 5
Solubility: LogS -2.632 nHRing 3
Solubility: LogP 3.568 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 5 No. of Arom Atom 16
No. of Oxygen atom 1 No. of Arom Bond 17
nHA 6 APOL 65.719
nHD 2 BPOL 35.363
Medicinal Chemistry Properties
QED 0.682
Synth 2.85
Natural Product Likeliness -0.443
NR-PPAR-gamma 0.521
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.967
Pgp-sub 0.778
HIA 0.628
CACO-2 -5.711
Distribution
MDCK 0.00000878
BBB 0.99
PPB 0.8369
VDSS 2.364
Metabolism
FU 0.222085
CYP1A2-inh 0.272
CYP1A2-sub 0.361
CYP2c19-inh 0.043
CYP2c19-sub 0.061
CYP2c9-inh 0.001
CYP2c9-sub 0.016
CYP2d6-inh 0.748
CYP2d6-sub 0.829
CYP3a4-inh 0.032
CYP3a4-sub 0.812
Excretion
CL 11.501
T12 0.408
Toxicity
hERG 0.894
Ames 0.168
ROA 0.823
SkinSen 0.966
Carcinogencity 0.029
EI 0.012
Respiratory 0.981
NR-Aromatase 0.946
Antiviral Prediction
Antiviral Yes
Prediction 0.824908
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A database of all the medicinal plants having PAN India presence.
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