5-Methylpyrrole-2-carbaldehyde

Introduction

CAS No. :	1192-79-6	MDL No. :	MFCD08236773
Formula :	C6H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFWLUDLUCDRDAF-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	14508
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 :	1.0
Molar Refractivity :	31.15
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	3.56 mg/ml ; 0.0326 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	7.12 mg/ml ; 0.0652 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	1.44 mg/ml ; 0.0132 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:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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