1NM-PP1(PP1 Analog II)

Introduction

CAS No. :	221244-14-0	MDL No. :	MFCD17010191
Formula :	C20H21N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDQXJQSQYMMKRA-UHFFFAOYSA-N
M.W :	331.41	Pubchem ID :	5154691
Synonyms :	PP1 Analog II	Chemical Name :	1NM-PP1(PP1 Analog II)

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.25
TPSA :	69.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00601 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.1
Solubility :	0.00262 mg/ml ; 0.00000791 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.76
Solubility :	0.0000573 mg/ml ; 0.000000173 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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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