NPASS Natural Product

Natural Product: NPC69906

Natural Product ID:	NPC69906
Common Name:	Chlorobutanol
IUPAC Name:	1,1,1-trichloro-2-methylpropan-2-ol
Synonyms:	Chlorbutol; Chloretone; Chlorobutanol; Trichlorisobutylalcohol
Molecular Formula:	C4H7Cl3O
Standard InCHIKey:	OSASVXMJTNOKOY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
Canonical SMILES:	CC(C(Cl)(Cl)Cl)(O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO2494	Xanthium strumarium	Species	Asteraceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
AC50	2
IC50	1
Potency	13

Activity Type	# Activity
Individual Protein	4
Organism	2
Others	10

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	112201.8	nM	PubChem BioAssay data set
NPT98	Individual Protein	HERG	Homo sapiens	IC50	=	4365158.32	nM	21185626
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		17782.8	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		1694.4	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		2685.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29855.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33498.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26832.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29849.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11882.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		1258.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2683.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		39810.7	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC69906 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	9007
0.1-0.2	19146
0.2-0.3	2375
0.3-0.4	307
0.4-0.5	47
0.5-0.6	5
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6667	Remote Similarity	NPC152773
0.6154	Remote Similarity	NPC106054
0.5769	Remote Similarity	NPC254757

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC69906 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4935
0.1-0.2	3577
0.2-0.3	531
0.3-0.4	95
0.4-0.5	20
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8606	Approved

Structure

External Identifiers

PubChem CID	5977
ChEMBL	CHEMBL1439973
ZINC

Physicochemical Properties

Molecular Weight:	175.96
ALogP:	1.822
MLogP:	1.46
XLogP:	2.214
# Rotatable Bonds:	7
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	8

Download Data

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General Info & Identifiers & Properties
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