2-Chloro-4-fluoro-3-methylbenzaldehyde

Introduction

CAS No. :	1260764-27-9	MDL No. :	MFCD15528861
Formula :	C8H6ClFO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PGJRBNFHJDSMPA-UHFFFAOYSA-N
M.W :	172.58	Pubchem ID :	70700247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.76
TPSA :	17.07 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.267 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.567 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.041 mg/ml ; 0.000238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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