Chemoinformaics analysis of 10,12-PENTACOSADIYNOIC ACID


Molecular Weight 374.609 nRot 18
Heavy Atom Molecular Weight 332.273 nRig 3
Exact Molecular Weight 374.318 nRing 0
Solubility: LogS -6.618 nHRing 0
Solubility: LogP 8.971 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 71.3593
nHD 1 BPOL 43.0027
QED 0.199
Synth 2.509
Natural Product Likeliness 0.677
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0
HIA 0.004
CACO-2 -5.007
MDCK 0.0000192
BBB 0.003
PPB 1.02727
VDSS 1.228
FU 0.00198096
CYP1A2-inh 0.144
CYP1A2-sub 0.167
CYP2c19-inh 0.625
CYP2c19-sub 0.101
CYP2c9-inh 0.167
CYP2c9-sub 0.998
CYP2d6-inh 0.013
CYP2d6-sub 0.066
CYP3a4-inh 0.219
CYP3a4-sub 0.01
CL 2.845
T12 0.21
hERG 0.031
Ames 0.068
ROA 0.012
SkinSen 0.967
Carcinogencity 0.092
EI 0.912
Respiratory 0.859
NR-Aromatase 0.636
Antiviral Yes
Prediction 0.611285