34035-03-5|5-(4-Chlorophenyl)furan-2-carbaldehyde

Introduction

CAS No. :	34035-03-5	MDL No. :	MFCD00195947
Formula :	C11H7ClO2	Boiling Point :	-
Linear Structure Formula :	CHOC4H2OC6H4Cl	InChI Key :	ROJGJNINTRCMBL-UHFFFAOYSA-N
M.W :	206.63	Pubchem ID :	676184
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.54
TPSA :	30.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0647 mg/ml ; 0.000313 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.0879 mg/ml ; 0.000425 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00413 mg/ml ; 0.00002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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

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