Canonical Smiles : C(=O)O
Inchi Key : BDAGIHXWWSANSR-UHFFFAOYSA-N
IUPAC : formic acid
Pubchem ID : 284
Smiles : O=CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 46.01
Volume : 40.796
Density : 1.128
nHA : 2
nHD : 1
nRot : 0
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 0
Stereo Centers : 0
TPSA : 37.3
logS : 0.891
logP: -0.581
logD7.4 : -0.876
ABSORPTION
Caco-2 Permeability : -5.868
MDCK Permeability : 0.00707798
Pgp-inhibitor : 0
Pgp-substrate : 0.029
HIA : 0.014
F20% : 0.006
F30% : 0.323
DISTRIBUTION
PPB : 0.108549
VD : 0.443
BBB Penetration : 0.96
Fu : 0.871288
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.102
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.332
CYP 2D6 inhibitor : 0.049
CYP 2D6 substrate : 0.175
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.029
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MEDICINAL CHEMISTRY
QED : 0.38
SAscore : 3.057
Fsp : 0
MCE-18 : 0
NPscore : 1.255
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.096
DILI : 0.278
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.019
Skin Sensitization : 0.231
Carcinogencity : 0.323
Eye Corrosion : 0.281
Eye Irritation : 0.624
Respiratory Toxicity : 0.138
Bioconcentration Factor : -0.305
IGC50 : 1.8
LC50FM : 3.194
LC50DM : 3.168
NR-AR : 0.011
NR-AR-LBD: 0.004
NR-AhR : 0.009
NR-Aromatase : 0.004
NR-ER : 0.102
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.002
SR-ARE : 0.016
SR-ATAD5 : 0.006
SR-HSE : 0.009
SR-MMP : 0.005
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.455
t1/2 : 0.854
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