3-Chloro-2-hydroxybenzaldehyde

Introduction

CAS No. :	1927-94-2	MDL No. :	MFCD04973581
Formula :	C7H5ClO2	Boiling Point :	No data available
Linear Structure Formula :	ClC6H3(CHO)OH	InChI Key :	DOHOPUBZLWVZMZ-UHFFFAOYSA-N
M.W :	156.57	Pubchem ID :	519651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.86
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.411 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.369 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.663 mg/ml ; 0.00424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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