2199-58-8|3,5-Dimethyl-1H-pyrrole-2-carbaldehyde

Introduction

CAS No. :	2199-58-8	MDL No. :	MFCD00111522
Formula :	C7H9NO	Boiling Point :	-
Linear Structure Formula :	(CH3)2C4H2NCHO	InChI Key :	RDFZYUOHJBXMJA-UHFFFAOYSA-N
M.W :	123.15	Pubchem ID :	270465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.11
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.2 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	3.4 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.639 mg/ml ; 0.00519 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

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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