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

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Chemoinformaics analysis of RETROCALAMIN


Physiochemical Properties
Molecular Weight 462.495 nRot 4
Heavy Atom Molecular Weight 432.255 nRig 26
Exact Molecular Weight 462.189 nRing 5
Solubility: LogS -3.949 nHRing 3
Solubility: LogP 1.767 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 63 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 9 No. of Arom Bond 5
nHA 9 APOL 67.3018
nHD 2 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.506
Synth 5.692
Natural Product Likeliness 2.568
NR-PPAR-gamma 0.841
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.436
Pgp-sub 0.923
HIA 0.302
CACO-2 -5.285
Distribution
MDCK 0.0000514
BBB 0.745
PPB 0.619515
VDSS 0.506
Metabolism
FU 0.408966
CYP1A2-inh 0.005
CYP1A2-sub 0.143
CYP2c19-inh 0.015
CYP2c19-sub 0.552
CYP2c9-inh 0.032
CYP2c9-sub 0.037
CYP2d6-inh 0.005
CYP2d6-sub 0.161
CYP3a4-inh 0.119
CYP3a4-sub 0.284
Excretion
CL 7.939
T12 0.266
Toxicity
hERG 0.006
Ames 0.056
ROA 0.991
SkinSen 0.046
Carcinogencity 0.283
EI 0.019
Respiratory 0.959
NR-Aromatase 0.544
Antiviral Prediction
Antiviral Yes
Prediction 0.870419
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A database of all the medicinal plants having PAN India presence.
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