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

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Chemoinformaics analysis of Crocin


Physiochemical Properties
Molecular Weight 976.972 nRot 18
Heavy Atom Molecular Weight 912.46 nRig 33
Exact Molecular Weight 976.379 nRing 4
Solubility: LogS -0.153 nHRing 4
Solubility: LogP -1.084 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 132 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 68 No. of Aromatic Carbocycles 0
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 4
No. of Carbon atom 44 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 24 No. of Arom Bond 0
nHA 24 APOL 135.403
nHD 14 BPOL 79.8292
Medicinal Chemistry Properties
QED 0.035
Synth 6.155
Natural Product Likeliness 1.113
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.644
Pgp-sub 0.996
HIA 1
CACO-2 -5.923
Distribution
MDCK 0.000542307
BBB 0.321
PPB 0.356592
VDSS -0.024
Metabolism
FU 0.0795312
CYP1A2-inh 0
CYP1A2-sub 0.002
CYP2c19-inh 0.001
CYP2c19-sub 0.066
CYP2c9-inh 0
CYP2c9-sub 0.113
CYP2d6-inh 0
CYP2d6-sub 0.09
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 0.285
T12 0.362
Toxicity
hERG 0.139
Ames 0.571
ROA 0.198
SkinSen 0.166
Carcinogencity 0.199
EI 0.005
Respiratory 0.012
NR-Aromatase 0.026
Antiviral Prediction
Antiviral No
Prediction 0.572168
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A database of all the medicinal plants having PAN India presence.
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