4-Iodo-1H-pyrrole-2-carbaldehyde

Introduction

CAS No. :	33515-62-7	MDL No. :	MFCD03931537
Formula :	C5H4INO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEYJSULNKPFTAP-UHFFFAOYSA-N
M.W :	221.00	Pubchem ID :	4671953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.9
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.02 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (Ali) :	-1.44
Solubility :	7.93 mg/ml ; 0.0359 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.677 mg/ml ; 0.00306 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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