657428-42-7 tert-Butyl 4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

Introduction

CAS No. :	657428-42-7	MDL No. :	MFCD08061257
Formula :	C10H15N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IBUNCTVDGYIKAP-UHFFFAOYSA-N
M.W :	209.25	Pubchem ID :	7147072
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.96
TPSA :	58.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	6.51 mg/ml ; 0.0311 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	10.4 mg/ml ; 0.0498 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.96 mg/ml ; 0.00935 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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

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