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

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Chemoinformaics analysis of Californine


Physiochemical Properties
Molecular Weight 323.348 nRot 0
Heavy Atom Molecular Weight 306.212 nRig 2
Exact Molecular Weight 323.116 nRing 6
Solubility: LogS -3.382 nHRing 4
Solubility: LogP 3.57 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 47.3735
nHD 0 BPOL 25.7085
Medicinal Chemistry Properties
QED 0.333
Synth 1.936
Natural Product Likeliness 0.387
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.377
Distribution
MDCK 0.0000295
BBB 0.999
PPB 0.830766
VDSS 0.756
Metabolism
FU 0.270227
CYP1A2-inh 0.967
CYP1A2-sub 0.38
CYP2c19-inh 0.711
CYP2c19-sub 0.447
CYP2c9-inh 0.342
CYP2c9-sub 0.83
CYP2d6-inh 0.097
CYP2d6-sub 0.416
CYP3a4-inh 0.409
CYP3a4-sub 0.228
Excretion
CL 10.695
T12 0.849
Toxicity
hERG 0.015
Ames 0.12
ROA 0.822
SkinSen 0.893
Carcinogencity 0.612
EI 0.98
Respiratory 0.245
NR-Aromatase 0.015
Antiviral Prediction
Antiviral Yes
Prediction 0.689904
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A database of all the medicinal plants having PAN India presence.
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