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

Introduction

CAS No. :	657428-55-2	MDL No. :	MFCD28501441
Formula :	C10H14IN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTTAUUCKFOALEH-UHFFFAOYSA-N
M.W :	335.14	Pubchem ID :	10427041
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	71.68
TPSA :	58.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.667 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	3.29 mg/ml ; 0.0098 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.383 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

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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