4-(1H-Pyrrol-1-yl)benzaldehyde

Introduction

CAS No. :	23351-05-5	MDL No. :	MFCD03822126
Formula :	C11H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMNADOXDGZJTBJ-UHFFFAOYSA-N
M.W :	171.20	Pubchem ID :	598781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.16
TPSA :	22.0 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.173 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.384 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.0981 mg/ml ; 0.000573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

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

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