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

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Chemoinformaics analysis of DELTONIN


Physiochemical Properties
Molecular Weight 885.054 nRot 8
Heavy Atom Molecular Weight 812.478 nRig 48
Exact Molecular Weight 884.477 nRing 9
Solubility: LogS -3.559 nHRing 5
Solubility: LogP 2.319 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 134 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 62 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 5
No. of Carbon atom 45 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 136.793
nHD 9 BPOL 86.1189
Medicinal Chemistry Properties
QED 0.148
Synth 6.688
Natural Product Likeliness 2.509
NR-PPAR-gamma 0.112
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.448
Pgp-sub 0.936
HIA 0.992
CACO-2 -6.171
Distribution
MDCK 0.000144774
BBB 0.027
PPB 0.714439
VDSS 0.101
Metabolism
FU 0.0981446
CYP1A2-inh 0.001
CYP1A2-sub 0.669
CYP2c19-inh 0.003
CYP2c19-sub 0.126
CYP2c9-inh 0.001
CYP2c9-sub 0.004
CYP2d6-inh 0.002
CYP2d6-sub 0.073
CYP3a4-inh 0.024
CYP3a4-sub 0.024
Excretion
CL 0.775
T12 0.737
Toxicity
hERG 0.866
Ames 0.114
ROA 0.201
SkinSen 0.929
Carcinogencity 0.376
EI 0.009
Respiratory 0.984
NR-Aromatase 0.569
Antiviral Prediction
Antiviral Yes
Prediction 0.852533
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A database of all the medicinal plants having PAN India presence.
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