N-Isopropylpyrimidin-2-amine

Introduction

CAS No. :	4214-72-6	MDL No. :	MFCD00867809
Formula :	C7H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTCYIGBVOHNHCD-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	71169
Synonyms :		Chemical Name :	N-Isopropylpyrimidin-2-amine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.95
TPSA :	37.81 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.01 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	2.64 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.437 mg/ml ; 0.00318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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