5-(Chloromethyl)furan-2-carbaldehyde

Introduction

CAS No. :	1623-88-7	MDL No. :	MFCD02181084
Formula :	C6H5ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KAZRCBVXUOCTIO-UHFFFAOYSA-N
M.W :	144.56	Pubchem ID :	74191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.86
TPSA :	30.21 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	5.13 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	18.1 mg/ml ; 0.125 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.401 mg/ml ; 0.00277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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