3-Isopropylpyrazole

Introduction

CAS No. :	49633-25-2	MDL No. :	MFCD08701139
Formula :	C6H10N2	Boiling Point :	-
Linear Structure Formula :	C3H3N2CH(CH3)2	InChI Key :	ZICRALLMHKILDG-UHFFFAOYSA-N
M.W :	110.16	Pubchem ID :	12251381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.17
TPSA :	28.68 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	1.79 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	2.86 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.11 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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