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

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Chemoinformaics analysis of Garcilivin B


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 -3.348 nHRing 3
Solubility: LogP 6.575 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 1
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 5 BPOL 35.0338
Medicinal Chemistry Properties
QED 0.079
Synth 4.606
Natural Product Likeliness 1.586
NR-PPAR-gamma 0.986
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.845
Pgp-sub 0.149
HIA 0.766
CACO-2 -5.269
Distribution
MDCK 0.0000123
BBB 0.001
PPB 0.891565
VDSS 0.322
Metabolism
FU 0.204495
CYP1A2-inh 0.233
CYP1A2-sub 0.223
CYP2c19-inh 0.557
CYP2c19-sub 0.054
CYP2c9-inh 0.708
CYP2c9-sub 0.892
CYP2d6-inh 0.003
CYP2d6-sub 0.131
CYP3a4-inh 0.118
CYP3a4-sub 0.103
Excretion
CL 2.09
T12 0.188
Toxicity
hERG 0.001
Ames 0.577
ROA 0.9
SkinSen 0.84
Carcinogencity 0.41
EI 0.843
Respiratory 0.023
NR-Aromatase 0.973
Antiviral Prediction
Antiviral Yes
Prediction 0.941824
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