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

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Chemoinformaics analysis of Manghaslin


Physiochemical Properties
Molecular Weight 756.663 nRot 8
Heavy Atom Molecular Weight 716.343 nRig 36
Exact Molecular Weight 756.211 nRing 6
Solubility: LogS -3.375 nHRing 4
Solubility: LogP -1.37 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 20 No. of Arom Bond 17
nHA 20 APOL 97.8217
nHD 12 BPOL 53.1483
Medicinal Chemistry Properties
QED 0.103
Synth 5.398
Natural Product Likeliness 1.89
NR-PPAR-gamma 0.96
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.99
HIA 0.983
CACO-2 -6.374
Distribution
MDCK 0.000102316
BBB 0.143
PPB 0.804457
VDSS 0.613
Metabolism
FU 0.258762
CYP1A2-inh 0.002
CYP1A2-sub 0.017
CYP2c19-inh 0.007
CYP2c19-sub 0.049
CYP2c9-inh 0
CYP2c9-sub 0.242
CYP2d6-inh 0.001
CYP2d6-sub 0.133
CYP3a4-inh 0.004
CYP3a4-sub 0.001
Excretion
CL 0.648
T12 0.385
Toxicity
hERG 0.008
Ames 0.662
ROA 0.038
SkinSen 0.016
Carcinogencity 0.08
EI 0.005
Respiratory 0.009
NR-Aromatase 0.917
Antiviral Prediction
Antiviral Yes
Prediction 0.773719
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