914612-23-0|6-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

Introduction

CAS No. :	914612-23-0	MDL No. :	MFCD08273929
Formula :	C14H14ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPJAAZOTUXKSEV-UHFFFAOYSA-N
M.W :	259.73	Pubchem ID :	25324046
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.77
TPSA :	29.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0977 mg/ml ; 0.000376 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.396 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00113 mg/ml ; 0.00000437 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

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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