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

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Chemoinformaics analysis of Psychotrine


Physiochemical Properties
Molecular Weight 464.606 nRot 6
Heavy Atom Molecular Weight 428.318 nRig 27
Exact Molecular Weight 464.268 nRing 5
Solubility: LogS -3.775 nHRing 3
Solubility: LogP 4.255 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 6 APOL 76.1725
nHD 1 BPOL 44.1735
Medicinal Chemistry Properties
QED 0.665
Synth 3.889
Natural Product Likeliness 1.104
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.993
Pgp-sub 0.976
HIA 0.004
CACO-2 -5.275
Distribution
MDCK 0.0000166
BBB 0.918
PPB 0.930471
VDSS 1.726
Metabolism
FU 0.0455225
CYP1A2-inh 0.06
CYP1A2-sub 0.949
CYP2c19-inh 0.038
CYP2c19-sub 0.946
CYP2c9-inh 0.019
CYP2c9-sub 0.321
CYP2d6-inh 0.735
CYP2d6-sub 0.941
CYP3a4-inh 0.08
CYP3a4-sub 0.926
Excretion
CL 11.448
T12 0.491
Toxicity
hERG 0.95
Ames 0.048
ROA 0.207
SkinSen 0.543
Carcinogencity 0.033
EI 0.009
Respiratory 0.882
NR-Aromatase 0.074
Antiviral Prediction
Antiviral Yes
Prediction 0.917578
OSADHI

A database of all the medicinal plants having PAN India presence.
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