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

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Chemoinformaics analysis of n9-Formylharman


Physiochemical Properties
Molecular Weight 803.04 nRot 10
Heavy Atom Molecular Weight 728.448 nRig 32
Exact Molecular Weight 802.508 nRing 6
Solubility: LogS -3.21 nHRing 2
Solubility: LogP 1.832 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 130 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 130.711
nHD 10 BPOL 81.1813
Medicinal Chemistry Properties
QED 0.14
Synth 6.038
Natural Product Likeliness 2.844
NR-PPAR-gamma 0.071
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.893
Pgp-sub 0.032
HIA 0.975
CACO-2 -5.249
Distribution
MDCK 0.000107272
BBB 0.086
PPB 0.550739
VDSS 0.308
Metabolism
FU 0.13933
CYP1A2-inh 0
CYP1A2-sub 0.092
CYP2c19-inh 0
CYP2c19-sub 0.515
CYP2c9-inh 0.001
CYP2c9-sub 0.111
CYP2d6-inh 0
CYP2d6-sub 0.106
CYP3a4-inh 0.009
CYP3a4-sub 0.042
Excretion
CL 0.863
T12 0.049
Toxicity
hERG 0.033
Ames 0.062
ROA 0.424
SkinSen 0.008
Carcinogencity 0.004
EI 0.002
Respiratory 0.082
NR-Aromatase 0.742
Antiviral Prediction
Antiviral Yes
Prediction 0.842757
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