4-Chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidine

Introduction

CAS No. :	21254-15-9	MDL No. :	MFCD14609284
Formula :	C8H9ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNXAKDCMFRBGIS-UHFFFAOYSA-N
M.W :	196.64	Pubchem ID :	22762150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.21
TPSA :	43.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.419 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.807 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.323 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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