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

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Chemoinformaics analysis of 3-hydroxyanisotine


Physiochemical Properties
Molecular Weight 365.389 nRot 3
Heavy Atom Molecular Weight 346.237 nRig 23
Exact Molecular Weight 365.138 nRing 4
Solubility: LogS -4.628 nHRing 2
Solubility: LogP 2.084 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 7 APOL 52.5771
nHD 2 BPOL 25.9529
Medicinal Chemistry Properties
QED 0.688
Synth 3.124
Natural Product Likeliness -0.078
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0.123
HIA 0.008
CACO-2 -5.099
Distribution
MDCK 0.0000165
BBB 0.852
PPB 0.915855
VDSS 0.614
Metabolism
FU 0.0636368
CYP1A2-inh 0.866
CYP1A2-sub 0.807
CYP2c19-inh 0.677
CYP2c19-sub 0.485
CYP2c9-inh 0.848
CYP2c9-sub 0.414
CYP2d6-inh 0.132
CYP2d6-sub 0.32
CYP3a4-inh 0.515
CYP3a4-sub 0.698
Excretion
CL 5.048
T12 0.227
Toxicity
hERG 0.282
Ames 0.34
ROA 0.245
SkinSen 0.052
Carcinogencity 0.79
EI 0.02
Respiratory 0.296
NR-Aromatase 0.576
Antiviral Prediction
Antiviral Yes
Prediction 0.981794
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