3-Cyclopropyl-1-methyl-1H-pyrazol-5-amine

Introduction

CAS No. :	118430-74-3	MDL No. :	MFCD00067984
Formula :	C7H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWHWPIRLFHZSFS-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	2735311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.36
TPSA :	43.84 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	7.13 mg/ml ; 0.052 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	15.4 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	13.5 mg/ml ; 0.0984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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