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

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Chemoinformaics analysis of ALPHA-PELTATIN


Physiochemical Properties
Molecular Weight 400.383 nRot 3
Heavy Atom Molecular Weight 380.223 nRig 26
Exact Molecular Weight 400.116 nRing 5
Solubility: LogS -4.239 nHRing 2
Solubility: LogP 2.522 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 54.8219
nHD 2 BPOL 29.6121
Medicinal Chemistry Properties
QED 0.757
Synth 3.852
Natural Product Likeliness 1.782
NR-PPAR-gamma 0.705
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0
HIA 0.004
CACO-2 -4.815
Distribution
MDCK 0.0000147
BBB 0.009
PPB 0.976661
VDSS 0.55
Metabolism
FU 0.0363486
CYP1A2-inh 0.096
CYP1A2-sub 0.969
CYP2c19-inh 0.357
CYP2c19-sub 0.837
CYP2c9-inh 0.435
CYP2c9-sub 0.823
CYP2d6-inh 0.455
CYP2d6-sub 0.496
CYP3a4-inh 0.866
CYP3a4-sub 0.88
Excretion
CL 16.702
T12 0.335
Toxicity
hERG 0.031
Ames 0.022
ROA 0.172
SkinSen 0.403
Carcinogencity 0.312
EI 0.43
Respiratory 0.415
NR-Aromatase 0.516
Antiviral Prediction
Antiviral Yes
Prediction 0.800337
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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