Chemoinformaics analysis of 2-methoxy-9H-carbazole-3-carbaldehyde


Molecular Weight 225.247 nRot 2
Heavy Atom Molecular Weight 214.159 nRig 16
Exact Molecular Weight 225.079 nRing 3
Solubility: LogS -4.895 nHRing 1
Solubility: LogP 3.278 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 2 APOL 33.4187
nHD 1 BPOL 14.2093
QED 0.681
Synth 2.08
Natural Product Likeliness 0.416
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.887
MDCK 0.0000103
BBB 0.805
PPB 0.926187
VDSS 0.843
FU 0.0457181
CYP1A2-inh 0.989
CYP1A2-sub 0.948
CYP2c19-inh 0.539
CYP2c19-sub 0.486
CYP2c9-inh 0.189
CYP2c9-sub 0.913
CYP2d6-inh 0.129
CYP2d6-sub 0.898
CYP3a4-inh 0.303
CYP3a4-sub 0.194
CL 4.136
T12 0.417
hERG 0.019
Ames 0.834
ROA 0.104
SkinSen 0.905
Carcinogencity 0.819
EI 0.99
Respiratory 0.978
NR-Aromatase 0.251
Antiviral Yes
Prediction 0.700871