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

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Chemoinformaics analysis of Garcilivin A


Physiochemical Properties
Molecular Weight 620.61 nRot 3
Heavy Atom Molecular Weight 592.386 nRig 41
Exact Molecular Weight 620.168 nRing 7
Solubility: LogS -3.974 nHRing 2
Solubility: LogP 6.464 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 46 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 10 No. of Arom Bond 32
nHA 10 APOL 86.8102
nHD 6 BPOL 33.2978
Medicinal Chemistry Properties
QED 0.069
Synth 4.52
Natural Product Likeliness 1.629
NR-PPAR-gamma 0.985
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.058
Pgp-sub 0.01
HIA 0.88
CACO-2 -5.573
Distribution
MDCK 0.00000881
BBB 0.001
PPB 0.898767
VDSS 0.422
Metabolism
FU 0.219542
CYP1A2-inh 0.419
CYP1A2-sub 0.196
CYP2c19-inh 0.365
CYP2c19-sub 0.047
CYP2c9-inh 0.654
CYP2c9-sub 0.61
CYP2d6-inh 0.003
CYP2d6-sub 0.13
CYP3a4-inh 0.101
CYP3a4-sub 0.064
Excretion
CL 2.145
T12 0.199
Toxicity
hERG 0.001
Ames 0.736
ROA 0.753
SkinSen 0.897
Carcinogencity 0.474
EI 0.888
Respiratory 0.032
NR-Aromatase 0.974
Antiviral Prediction
Antiviral Yes
Prediction 0.856884
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