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

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Chemoinformaics analysis of ACUTISSIMIN C


Physiochemical Properties
Molecular Weight 904.695 nRot 3
Heavy Atom Molecular Weight 872.439 nRig 54
Exact Molecular Weight 904.133 nRing 10
Solubility: LogS -4.184 nHRing 5
Solubility: LogP 1.21 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 65 No. of Aromatic Carbocycles 5
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 42 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 23 No. of Arom Bond 30
nHA 23 APOL 109.923
nHD 16 BPOL 41.6506
Medicinal Chemistry Properties
QED 0.069
Synth 7.172
Natural Product Likeliness 1.672
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.219
Pgp-sub 0
HIA 1
CACO-2 -7.146
Distribution
MDCK 0.00000256
BBB 0
PPB 0.914741
VDSS 0.336
Metabolism
FU 0.283161
CYP1A2-inh 0.003
CYP1A2-sub 0.015
CYP2c19-inh 0.002
CYP2c19-sub 0.028
CYP2c9-inh 0.093
CYP2c9-sub 0.043
CYP2d6-inh 0
CYP2d6-sub 0.087
CYP3a4-inh 0.004
CYP3a4-sub 0.028
Excretion
CL 6.36
T12 0.751
Toxicity
hERG 0.004
Ames 0.1
ROA 0.007
SkinSen 0.922
Carcinogencity 0.004
EI 0.895
Respiratory 0
NR-Aromatase 0.3
Antiviral Prediction
Antiviral Yes
Prediction 0.703042
OSADHI

A database of all the medicinal plants having PAN India presence.
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