1192-58-1 1-Methylpyrrole-2-carboxaldehyde

Introduction

CAS No. :	1192-58-1	MDL No. :	MFCD00003087
Formula :	C6H7NO	Boiling Point :	-
Linear Structure Formula :	CH3C4H3NCHO	InChI Key :	OUKQTRFCDKSEPL-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	14504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.08
TPSA :	22.0 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	6.84 mg/ml ; 0.0627 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	35.3 mg/ml ; 0.323 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	9.66 mg/ml ; 0.0885 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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