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

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Chemoinformaics analysis of Cryptojaponol


Physiochemical Properties
Molecular Weight 330.468 nRot 2
Heavy Atom Molecular Weight 300.228 nRig 17
Exact Molecular Weight 330.219 nRing 3
Solubility: LogS -5.092 nHRing 0
Solubility: LogP 5.501 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 57.4798
nHD 1 BPOL 32.7002
Medicinal Chemistry Properties
QED 0.811
Synth 3.704
Natural Product Likeliness 2.428
NR-PPAR-gamma 0.683
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.965
Pgp-sub 0
HIA 0.015
CACO-2 -4.826
Distribution
MDCK 0.000018
BBB 0.189
PPB 0.977695
VDSS 1.437
Metabolism
FU 0.0290087
CYP1A2-inh 0.557
CYP1A2-sub 0.928
CYP2c19-inh 0.594
CYP2c19-sub 0.857
CYP2c9-inh 0.599
CYP2c9-sub 0.859
CYP2d6-inh 0.314
CYP2d6-sub 0.476
CYP3a4-inh 0.592
CYP3a4-sub 0.546
Excretion
CL 5.632
T12 0.107
Toxicity
hERG 0.021
Ames 0.023
ROA 0.67
SkinSen 0.608
Carcinogencity 0.414
EI 0.616
Respiratory 0.964
NR-Aromatase 0.667
Antiviral Prediction
Antiviral No
Prediction 0.78511
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A database of all the medicinal plants having PAN India presence.
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