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

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Chemoinformaics analysis of Millettone


Physiochemical Properties
Molecular Weight 378.38 nRot 0
Heavy Atom Molecular Weight 360.236 nRig 31
Exact Molecular Weight 378.11 nRing 6
Solubility: LogS -4.939 nHRing 4
Solubility: LogP 4.881 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 53.5543
nHD 0 BPOL 27.6057
Medicinal Chemistry Properties
QED 0.696
Synth 3.844
Natural Product Likeliness 2.392
NR-PPAR-gamma 0.433
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0
HIA 0.003
CACO-2 -5
Distribution
MDCK 0.0000286
BBB 0.055
PPB 1.00409
VDSS 0.672
Metabolism
FU 0.0139366
CYP1A2-inh 0.756
CYP1A2-sub 0.509
CYP2c19-inh 0.971
CYP2c19-sub 0.501
CYP2c9-inh 0.909
CYP2c9-sub 0.89
CYP2d6-inh 0.98
CYP2d6-sub 0.515
CYP3a4-inh 0.972
CYP3a4-sub 0.255
Excretion
CL 12.224
T12 0.063
Toxicity
hERG 0.123
Ames 0.6
ROA 0.452
SkinSen 0.15
Carcinogencity 0.926
EI 0.058
Respiratory 0.613
NR-Aromatase 0.75
Antiviral Prediction
Antiviral Yes
Prediction 0.710694
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