3-Methyl-1H-pyrazole-4-carbaldehyde

Introduction

CAS No. :	112758-40-4	MDL No. :	MFCD01313822
Formula :	C5H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWDMGTFNIOCVDU-UHFFFAOYSA-N
M.W :	110.11	Pubchem ID :	2760056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.94
TPSA :	45.75 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	11.8 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	28.0 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	3.42 mg/ml ; 0.031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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