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

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Chemoinformaics analysis of Maytansine


Physiochemical Properties
Molecular Weight 692.206 nRot 5
Heavy Atom Molecular Weight 645.838 nRig 33
Exact Molecular Weight 691.287 nRing 4
Solubility: LogS -4.037 nHRing 3
Solubility: LogP 2.577 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 48 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 34 No. of Saturated Rings 2
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 100.952
nHD 2 BPOL 62.7995
Medicinal Chemistry Properties
QED 0.346
Synth 6.792
Natural Product Likeliness 2.421
NR-PPAR-gamma 0.442
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.978
Pgp-sub 0.992
HIA 0.03
CACO-2 -5.236
Distribution
MDCK 0.0000332
BBB 0.184
PPB 0.784018
VDSS 0.464
Metabolism
FU 0.242853
CYP1A2-inh 0.007
CYP1A2-sub 0.106
CYP2c19-inh 0.025
CYP2c19-sub 0.802
CYP2c9-inh 0.04
CYP2c9-sub 0.051
CYP2d6-inh 0.005
CYP2d6-sub 0.193
CYP3a4-inh 0.574
CYP3a4-sub 0.924
Excretion
CL 6.265
T12 0.374
Toxicity
hERG 0.042
Ames 0.014
ROA 0.422
SkinSen 0.167
Carcinogencity 0.03
EI 0.006
Respiratory 0.069
NR-Aromatase 0.568
Antiviral Prediction
Antiviral Yes
Prediction 0.872341
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