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

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Chemoinformaics analysis of Raceanisodamine


Physiochemical Properties
Molecular Weight 305.374 nRot 4
Heavy Atom Molecular Weight 282.19 nRig 16
Exact Molecular Weight 305.163 nRing 3
Solubility: LogS -1.396 nHRing 2
Solubility: LogP 1.053 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 48.0342
nHD 2 BPOL 27.3878
Medicinal Chemistry Properties
QED 0.809
Synth 4.467
Natural Product Likeliness 1.624
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.768
HIA 0.062
CACO-2 -5.424
Distribution
MDCK 0.000198796
BBB 0.175
PPB 0.350756
VDSS 2.17
Metabolism
FU 0.676694
CYP1A2-inh 0.024
CYP1A2-sub 0.076
CYP2c19-inh 0.018
CYP2c19-sub 0.845
CYP2c9-inh 0.004
CYP2c9-sub 0.266
CYP2d6-inh 0.206
CYP2d6-sub 0.683
CYP3a4-inh 0.085
CYP3a4-sub 0.531
Excretion
CL 6.336
T12 0.298
Toxicity
hERG 0.117
Ames 0.076
ROA 0.032
SkinSen 0.672
Carcinogencity 0.199
EI 0.022
Respiratory 0.902
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.805406
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