2-Amino-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Introduction

CAS No. :	21392-51-8	MDL No. :	MFCD00849263
Formula :	C7H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QZVLATXNNPVXEJ-UHFFFAOYSA-N
M.W :	135.17	Pubchem ID :	2756391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.84
TPSA :	65.6 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	1.53
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) :	-1.93
Solubility :	1.59 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.561 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.13 mg/ml ; 0.00838 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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