5-Phenylfuran-2-carbaldehyde

Introduction

CAS No. :	13803-39-9	MDL No. :	MFCD01910161
Formula :	C11H8O2	Boiling Point :	-
Linear Structure Formula :	OHCC4H2OC6H5	InChI Key :	BMJHNNPEPBZULA-UHFFFAOYSA-N
M.W :	172.18	Pubchem ID :	2769420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	49.53
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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.415 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.12 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0146 mg/ml ; 0.0000849 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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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