153203-80-6|3,5-Dichloro-4-formylbenzoic acid

Introduction

CAS No. :	153203-80-6	MDL No. :	MFCD24483956
Formula :	C8H4Cl2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KNZHVHRJCNWQKI-UHFFFAOYSA-N
M.W :	219.02	Pubchem ID :	19788159
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.81
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.368 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.249 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.241 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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